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

C186H253N27O33S — CID 157398019

IUPACtert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
SMILESCCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)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@@H](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)Nc2ccccc2)C[C@@H]1NC(=O)[C@@H](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)c1cccs1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1
InChIInChI=1S/C52H68N8O9.C50H66N8O9S.C43H58N6O7.C41H61N5O8/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;1-7-15-32(45(63)38(59)21-22-42(62)55-44(48(66)57(5)6)41-20-14-25-68-41)26-39(60)34-29-58(49(67)53-33-18-12-9-13-19-33)30-37(34)54-46(64)35(50(2,3)4)27-40(61)43(31-16-10-8-11-17-31)56-47(65)36-28-51-23-24-52-36;1-5-12-29(39(53)37(52)21-27-17-18-27)22-35(50)31-25-49(42(56)46-30-15-10-7-11-16-30)26-34(31)47-40(54)32(43(2,3)4)23-36(51)38(28-13-8-6-9-14-28)48-41(55)33-24-44-19-20-45-33;1-8-12-27(36(50)34(49)19-25-15-16-25)20-32(47)28-23-46(39(53)54-41(5,6)7)24-31(28)44-37(51)29(40(2,3)4)21-33(48)35(26-13-10-9-11-14-26)45-38(52)30-22-42-17-18-43-30/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);9,12-14,18-20,23-25,28,31-32,34-35,37,43-44H,7-8,10-11,15-17,21-22,26-27,29-30H2,1-6H3,(H,53,67)(H,54,64)(H,55,62)(H,56,65);7,10-11,15-16,19-20,24,27-29,31-32,34,38H,5-6,8-9,12-14,17-18,21-23,25-26H2,1-4H3,(H,46,56)(H,47,54)(H,48,55);17-18,22,25-29,31,35H,8-16,19-21,23-24H2,1-7H3,(H,44,51)(H,45,52)/t35-,37-,38-,40+,45+,46+;32-,34-,35-,37+,43+,44+;29-,31-,32-,34+,38+;27-,28-,29-,31+,35+/m1111/s1
InChIKeyBMUPUSFBALPLKE-UZZWARSXSA-N
MW3427.29 g/mol
LogP22.57
Rot. Bonds79

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

tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (PubChem CID 157398019) has the molecular formula C186H253N27O33S and a molecular weight of 3427.29 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
PubChem CID157398019
Molecular FormulaC186H253N27O33S
Molecular Weight3427.29 g/mol
Exact Mass3424.87
IUPAC Nametert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
SMILESCCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)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@@H](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)Nc2ccccc2)C[C@@H]1NC(=O)[C@@H](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)c1cccs1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1
InChIInChI=1S/C52H68N8O9.C50H66N8O9S.C43H58N6O7.C41H61N5O8/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;1-7-15-32(45(63)38(59)21-22-42(62)55-44(48(66)57(5)6)41-20-14-25-68-41)26-39(60)34-29-58(49(67)53-33-18-12-9-13-19-33)30-37(34)54-46(64)35(50(2,3)4)27-40(61)43(31-16-10-8-11-17-31)56-47(65)36-28-51-23-24-52-36;1-5-12-29(39(53)37(52)21-27-17-18-27)22-35(50)31-25-49(42(56)46-30-15-10-7-11-16-30)26-34(31)47-40(54)32(43(2,3)4)23-36(51)38(28-13-8-6-9-14-28)48-41(55)33-24-44-19-20-45-33;1-8-12-27(36(50)34(49)19-25-15-16-25)20-32(47)28-23-46(39(53)54-41(5,6)7)24-31(28)44-37(51)29(40(2,3)4)21-33(48)35(26-13-10-9-11-14-26)45-38(52)30-22-42-17-18-43-30/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);9,12-14,18-20,23-25,28,31-32,34-35,37,43-44H,7-8,10-11,15-17,21-22,26-27,29-30H2,1-6H3,(H,53,67)(H,54,64)(H,55,62)(H,56,65);7,10-11,15-16,19-20,24,27-29,31-32,34,38H,5-6,8-9,12-14,17-18,21-23,25-26H2,1-4H3,(H,46,56)(H,47,54)(H,48,55);17-18,22,25-29,31,35H,8-16,19-21,23-24H2,1-7H3,(H,44,51)(H,45,52)/t35-,37-,38-,40+,45+,46+;32-,34-,35-,37+,43+,44+;29-,31-,32-,34+,38+;27-,28-,29-,31+,35+/m1111/s1
InChIKeyBMUPUSFBALPLKE-UZZWARSXSA-N
XLogP22.57
TPSA834.42 Ų
H-Bond Donors13
H-Bond Acceptors42
Rotatable Bonds79
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003427.29
LogP ≤ 522.57
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1042

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?
The IUPAC name of tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (CID 157398019) is tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?
The canonical SMILES for tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is CCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)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@@H](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)Nc2ccccc2)C[C@@H]1NC(=O)[C@@H](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)c1cccs1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.
What is the InChIKey of tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?
The InChIKey is BMUPUSFBALPLKE-UZZWARSXSA-N. The full InChI is InChI=1S/C52H68N8O9.C50H66N8O9S.C43H58N6O7.C41H61N5O8/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;1-7-15-32(45(63)38(59)21-22-42(62)55-44(48(66)57(5)6)41-20-14-25-68-41)26-39(60)34-29-58(49(67)53-33-18-12-9-13-19-33)30-37(34)54-46(64)35(50(2,3)4)27-40(61)43(31-16-10-8-11-17-31)56-47(65)36-28-51-23-24-52-36;1-5-12-29(39(53)37(52)21-27-17-18-27)22-35(50)31-25-49(42(56)46-30-15-10-7-11-16-30)26-34(31)47-40(54)32(43(2,3)4)23-36(51)38(28-13-8-6-9-14-28)48-41(55)33-24-44-19-20-45-33;1-8-12-27(36(50)34(49)19-25-15-16-25)20-32(47)28-23-46(39(53)54-41(5,6)7)24-31(28)44-37(51)29(40(2,3)4)21-33(48)35(26-13-10-9-11-14-26)45-38(52)30-22-42-17-18-43-30/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);9,12-14,18-20,23-25,28,31-32,34-35,37,43-44H,7-8,10-11,15-17,21-22,26-27,29-30H2,1-6H3,(H,53,67)(H,54,64)(H,55,62)(H,56,65);7,10-11,15-16,19-20,24,27-29,31-32,34,38H,5-6,8-9,12-14,17-18,21-23,25-26H2,1-4H3,(H,46,56)(H,47,54)(H,48,55);17-18,22,25-29,31,35H,8-16,19-21,23-24H2,1-7H3,(H,44,51)(H,45,52)/t35-,37-,38-,40+,45+,46+;32-,34-,35-,37+,43+,44+;29-,31-,32-,34+,38+;27-,28-,29-,31+,35+/m1111/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?
tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide has a molecular weight of 3427.29 g/mol, XLogP of 22.57, 79 rotatable bonds, 13 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4S)-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;N-[(1S,4S)-1-cyclohexyl-4-[[(3R,4R)-4-[(3R)-8-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 157398019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).