4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

C144H221N21O40 — CID 162077972

IUPAC4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(C)=O)C(C)(C)C)C(C)C.C=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C1CCCCC1.CCCC(NC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C52H79N7O14.C47H67N7O14.C45H75N7O12/c1-11-18-34(44(65)49(70)53-29-39(61)62)55-47(68)38-26-25-37(32-19-14-12-15-20-32)59(38)50(71)43(33-21-16-13-17-22-33)58-48(69)42(30(2)3)57-46(67)36(24-28-41(64)73-52(8,9)10)56-45(66)35(54-31(4)60)23-27-40(63)72-51(5,6)7;1-6-14-31(41(61)46(66)48-26-38(60)68-25-7-2)50-44(64)35-22-21-34(29-15-10-8-11-16-29)54(35)47(67)40(30-17-12-9-13-18-30)53-45(65)39(27(3)4)52-43(63)33(20-24-37(58)59)51-42(62)32(49-28(5)55)19-23-36(56)57;1-15-18-28(35(56)40(60)46-24-16-2)48-39(59)31-19-17-25-52(31)42(62)34(26(3)4)50-41(61)36(43(6,7)8)51-38(58)30(21-23-33(55)64-45(12,13)14)49-37(57)29(47-27(5)53)20-22-32(54)63-44(9,10)11/h12,14-15,19-20,30,33-38,42-43H,11,13,16-18,21-29H2,1-10H3,(H,53,70)(H,54,60)(H,55,68)(H,56,66)(H,57,67)(H,58,69)(H,61,62);7-8,10-11,15-16,27,30-35,39-40H,2,6,9,12-14,17-26H2,1,3-5H3,(H,48,66)(H,49,55)(H,50,64)(H,51,62)(H,52,63)(H,53,65)(H,56,57)(H,58,59);16,26,28-31,34,36H,2,15,17-25H2,1,3-14H3,(H,46,60)(H,47,53)(H,48,59)(H,49,57)(H,50,61)(H,51,58)/t34?,35?,36?,37-,38+,42?,43?;31?,32?,33?,34-,35+,39?,40?;28?,29?,30?,31-,34?,36?/m110/s1
InChIKeyZBYMBQMKQLLSEX-BKYLNLCGSA-N
MW2886.46 g/mol
LogP6.59
Rot. Bonds75

About 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate (PubChem CID 162077972) has the molecular formula C144H221N21O40 and a molecular weight of 2886.46 g/mol. Its IUPAC name is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
PubChem CID162077972
Molecular FormulaC144H221N21O40
Molecular Weight2886.46 g/mol
Exact Mass2884.59
IUPAC Name4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(C)=O)C(C)(C)C)C(C)C.C=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C1CCCCC1.CCCC(NC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C52H79N7O14.C47H67N7O14.C45H75N7O12/c1-11-18-34(44(65)49(70)53-29-39(61)62)55-47(68)38-26-25-37(32-19-14-12-15-20-32)59(38)50(71)43(33-21-16-13-17-22-33)58-48(69)42(30(2)3)57-46(67)36(24-28-41(64)73-52(8,9)10)56-45(66)35(54-31(4)60)23-27-40(63)72-51(5,6)7;1-6-14-31(41(61)46(66)48-26-38(60)68-25-7-2)50-44(64)35-22-21-34(29-15-10-8-11-16-29)54(35)47(67)40(30-17-12-9-13-18-30)53-45(65)39(27(3)4)52-43(63)33(20-24-37(58)59)51-42(62)32(49-28(5)55)19-23-36(56)57;1-15-18-28(35(56)40(60)46-24-16-2)48-39(59)31-19-17-25-52(31)42(62)34(26(3)4)50-41(61)36(43(6,7)8)51-38(58)30(21-23-33(55)64-45(12,13)14)49-37(57)29(47-27(5)53)20-22-32(54)63-44(9,10)11/h12,14-15,19-20,30,33-38,42-43H,11,13,16-18,21-29H2,1-10H3,(H,53,70)(H,54,60)(H,55,68)(H,56,66)(H,57,67)(H,58,69)(H,61,62);7-8,10-11,15-16,27,30-35,39-40H,2,6,9,12-14,17-26H2,1,3-5H3,(H,48,66)(H,49,55)(H,50,64)(H,51,62)(H,52,63)(H,53,65)(H,56,57)(H,58,59);16,26,28-31,34,36H,2,15,17-25H2,1,3-14H3,(H,46,60)(H,47,53)(H,48,59)(H,49,57)(H,50,61)(H,51,58)/t34?,35?,36?,37-,38+,42?,43?;31?,32?,33?,34-,35+,39?,40?;28?,29?,30?,31-,34?,36?/m110/s1
InChIKeyZBYMBQMKQLLSEX-BKYLNLCGSA-N
XLogP6.59
TPSA879.34 Ų
H-Bond Donors21
H-Bond Acceptors37
Rotatable Bonds75
Heavy Atoms205
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002886.46
LogP ≤ 56.59
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate (CID 162077972) is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(C)=O)C(C)(C)C)C(C)C.C=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C1CCCCC1.CCCC(NC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O.
What is the InChIKey of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?
The InChIKey is ZBYMBQMKQLLSEX-BKYLNLCGSA-N. The full InChI is InChI=1S/C52H79N7O14.C47H67N7O14.C45H75N7O12/c1-11-18-34(44(65)49(70)53-29-39(61)62)55-47(68)38-26-25-37(32-19-14-12-15-20-32)59(38)50(71)43(33-21-16-13-17-22-33)58-48(69)42(30(2)3)57-46(67)36(24-28-41(64)73-52(8,9)10)56-45(66)35(54-31(4)60)23-27-40(63)72-51(5,6)7;1-6-14-31(41(61)46(66)48-26-38(60)68-25-7-2)50-44(64)35-22-21-34(29-15-10-8-11-16-29)54(35)47(67)40(30-17-12-9-13-18-30)53-45(65)39(27(3)4)52-43(63)33(20-24-37(58)59)51-42(62)32(49-28(5)55)19-23-36(56)57;1-15-18-28(35(56)40(60)46-24-16-2)48-39(59)31-19-17-25-52(31)42(62)34(26(3)4)50-41(61)36(43(6,7)8)51-38(58)30(21-23-33(55)64-45(12,13)14)49-37(57)29(47-27(5)53)20-22-32(54)63-44(9,10)11/h12,14-15,19-20,30,33-38,42-43H,11,13,16-18,21-29H2,1-10H3,(H,53,70)(H,54,60)(H,55,68)(H,56,66)(H,57,67)(H,58,69)(H,61,62);7-8,10-11,15-16,27,30-35,39-40H,2,6,9,12-14,17-26H2,1,3-5H3,(H,48,66)(H,49,55)(H,50,64)(H,51,62)(H,52,63)(H,53,65)(H,56,57)(H,58,59);16,26,28-31,34,36H,2,15,17-25H2,1,3-14H3,(H,46,60)(H,47,53)(H,48,59)(H,49,57)(H,50,61)(H,51,58)/t34?,35?,36?,37-,38+,42?,43?;31?,32?,33?,34-,35+,39?,40?;28?,29?,30?,31-,34?,36?/m110/s1.
What are the key properties of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?
4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate has a molecular weight of 2886.46 g/mol, XLogP of 6.59, 75 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-cyclohexyl-2-[(2S,5R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-5-phenylpyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2-[[3-[[(2S,5R)-1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid;tert-butyl 4-acetamido-5-[[1-[[1-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 162077972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).