tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate

C197H265N27O37S — CID 160875446

IUPACtert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate
SMILESCCCC(CC(=O)[C@@H]1CN(C(=O)Oc2ccccc2)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(CC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C52H68N8O9.C52H67N7O10.C50H71N7O10.C43H59N5O8S/c1-7-17-35(47(65)41(61)24-25-44(64)57-46(50(68)59(5)6)34-20-13-9-14-21-34)28-42(62)37-31-60(51(69)55-36-22-15-10-16-23-36)32-40(37)56-48(66)38(52(2,3)4)29-43(63)45(33-18-11-8-12-19-33)58-49(67)39-30-53-26-27-54-39;1-7-17-35(47(64)41(60)24-25-44(63)56-46(50(67)58(5)6)34-20-13-9-14-21-34)28-42(61)37-31-59(51(68)69-36-22-15-10-16-23-36)32-40(37)55-48(65)38(52(2,3)4)29-43(62)45(33-18-11-8-12-19-33)57-49(66)39-30-53-26-27-54-39;1-10-17-33(44(62)38(58)22-23-41(61)54-43(47(65)56(8)9)32-20-15-12-16-21-32)26-39(59)34-29-57(48(66)67-50(5,6)7)30-37(34)53-45(63)35(49(2,3)4)27-40(60)42(31-18-13-11-14-19-31)55-46(64)36-28-51-24-25-52-36;1-6-10-30(40(52)38(51)21-28-15-16-28)22-36(49)32-25-48(57(55,56)31-17-13-27(2)14-18-31)26-35(32)46-41(53)33(43(3,4)5)23-37(50)39(29-11-8-7-9-12-29)47-42(54)34-24-44-19-20-45-34/h9-10,13-16,20-23,26-27,30,33,35,37-38,40,45-46H,7-8,11-12,17-19,24-25,28-29,31-32H2,1-6H3,(H,55,69)(H,56,66)(H,57,64)(H,58,67);9-10,13-16,20-23,26-27,30,33,35,37-38,40,45-46H,7-8,11-12,17-19,24-25,28-29,31-32H2,1-6H3,(H,55,65)(H,56,63)(H,57,66);12,15-16,20-21,24-25,28,31,33-35,37,42-43H,10-11,13-14,17-19,22-23,26-27,29-30H2,1-9H3,(H,53,63)(H,54,61)(H,55,64);13-14,17-20,24,28-30,32-33,35,39H,6-12,15-16,21-23,25-26H2,1-5H3,(H,46,53)(H,47,54)/t35-,37-,38?,40+,45+,46+;35?,37-,38?,40+,45+,46+;33-,34-,35?,37+,42+,43+;30?,32-,33-,35+,39+/m1111/s1
InChIKeySMIGCLCGSXNCOD-TYTIAHGLSA-N
MW3635.51 g/mol
LogP21.87
Rot. Bonds84

About tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate (PubChem CID 160875446) has the molecular formula C197H265N27O37S and a molecular weight of 3635.51 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate
PubChem CID160875446
Molecular FormulaC197H265N27O37S
Molecular Weight3635.51 g/mol
Exact Mass3632.94
IUPAC Nametert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate
SMILESCCCC(CC(=O)[C@@H]1CN(C(=O)Oc2ccccc2)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(CC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C52H68N8O9.C52H67N7O10.C50H71N7O10.C43H59N5O8S/c1-7-17-35(47(65)41(61)24-25-44(64)57-46(50(68)59(5)6)34-20-13-9-14-21-34)28-42(62)37-31-60(51(69)55-36-22-15-10-16-23-36)32-40(37)56-48(66)38(52(2,3)4)29-43(63)45(33-18-11-8-12-19-33)58-49(67)39-30-53-26-27-54-39;1-7-17-35(47(64)41(60)24-25-44(63)56-46(50(67)58(5)6)34-20-13-9-14-21-34)28-42(61)37-31-59(51(68)69-36-22-15-10-16-23-36)32-40(37)55-48(65)38(52(2,3)4)29-43(62)45(33-18-11-8-12-19-33)57-49(66)39-30-53-26-27-54-39;1-10-17-33(44(62)38(58)22-23-41(61)54-43(47(65)56(8)9)32-20-15-12-16-21-32)26-39(59)34-29-57(48(66)67-50(5,6)7)30-37(34)53-45(63)35(49(2,3)4)27-40(60)42(31-18-13-11-14-19-31)55-46(64)36-28-51-24-25-52-36;1-6-10-30(40(52)38(51)21-28-15-16-28)22-36(49)32-25-48(57(55,56)31-17-13-27(2)14-18-31)26-35(32)46-41(53)33(43(3,4)5)23-37(50)39(29-11-8-7-9-12-29)47-42(54)34-24-44-19-20-45-34/h9-10,13-16,20-23,26-27,30,33,35,37-38,40,45-46H,7-8,11-12,17-19,24-25,28-29,31-32H2,1-6H3,(H,55,69)(H,56,66)(H,57,64)(H,58,67);9-10,13-16,20-23,26-27,30,33,35,37-38,40,45-46H,7-8,11-12,17-19,24-25,28-29,31-32H2,1-6H3,(H,55,65)(H,56,63)(H,57,66);12,15-16,20-21,24-25,28,31,33-35,37,42-43H,10-11,13-14,17-19,22-23,26-27,29-30H2,1-9H3,(H,53,63)(H,54,61)(H,55,64);13-14,17-20,24,28-30,32-33,35,39H,6-12,15-16,21-23,25-26H2,1-5H3,(H,46,53)(H,47,54)/t35-,37-,38?,40+,45+,46+;35?,37-,38?,40+,45+,46+;33-,34-,35?,37+,42+,43+;30?,32-,33-,35+,39+/m1111/s1
InChIKeySMIGCLCGSXNCOD-TYTIAHGLSA-N
XLogP21.87
TPSA886.07 Ų
H-Bond Donors12
H-Bond Acceptors45
Rotatable Bonds84
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003635.51
LogP ≤ 521.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1045

Analyze tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate (CID 160875446) is tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate is CCCC(CC(=O)[C@@H]1CN(C(=O)Oc2ccccc2)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCCC(CC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)C(CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate?
The InChIKey is SMIGCLCGSXNCOD-TYTIAHGLSA-N. The full InChI is InChI=1S/C52H68N8O9.C52H67N7O10.C50H71N7O10.C43H59N5O8S/c1-7-17-35(47(65)41(61)24-25-44(64)57-46(50(68)59(5)6)34-20-13-9-14-21-34)28-42(62)37-31-60(51(69)55-36-22-15-10-16-23-36)32-40(37)56-48(66)38(52(2,3)4)29-43(63)45(33-18-11-8-12-19-33)58-49(67)39-30-53-26-27-54-39;1-7-17-35(47(64)41(60)24-25-44(63)56-46(50(67)58(5)6)34-20-13-9-14-21-34)28-42(61)37-31-59(51(68)69-36-22-15-10-16-23-36)32-40(37)55-48(65)38(52(2,3)4)29-43(62)45(33-18-11-8-12-19-33)57-49(66)39-30-53-26-27-54-39;1-10-17-33(44(62)38(58)22-23-41(61)54-43(47(65)56(8)9)32-20-15-12-16-21-32)26-39(59)34-29-57(48(66)67-50(5,6)7)30-37(34)53-45(63)35(49(2,3)4)27-40(60)42(31-18-13-11-14-19-31)55-46(64)36-28-51-24-25-52-36;1-6-10-30(40(52)38(51)21-28-15-16-28)22-36(49)32-25-48(57(55,56)31-17-13-27(2)14-18-31)26-35(32)46-41(53)33(43(3,4)5)23-37(50)39(29-11-8-7-9-12-29)47-42(54)34-24-44-19-20-45-34/h9-10,13-16,20-23,26-27,30,33,35,37-38,40,45-46H,7-8,11-12,17-19,24-25,28-29,31-32H2,1-6H3,(H,55,69)(H,56,66)(H,57,64)(H,58,67);9-10,13-16,20-23,26-27,30,33,35,37-38,40,45-46H,7-8,11-12,17-19,24-25,28-29,31-32H2,1-6H3,(H,55,65)(H,56,63)(H,57,66);12,15-16,20-21,24-25,28,31,33-35,37,42-43H,10-11,13-14,17-19,22-23,26-27,29-30H2,1-9H3,(H,53,63)(H,54,61)(H,55,64);13-14,17-20,24,28-30,32-33,35,39H,6-12,15-16,21-23,25-26H2,1-5H3,(H,46,53)(H,47,54)/t35-,37-,38?,40+,45+,46+;35?,37-,38?,40+,45+,46+;33-,34-,35?,37+,42+,43+;30?,32-,33-,35+,39+/m1111/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate has a molecular weight of 3635.51 g/mol, XLogP of 21.87, 84 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;phenyl (3R,4R)-3-[[(5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160875446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).