methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate

C52H71N7O11S — CID 78225413

IUPACmethyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate
SMILESC/C=C\CCC[C@H](C(=O)N1CCC[C@H]1C(=O)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C52H71N7O11S/c1-9-10-11-18-24-43(51(66)59-26-19-25-44(59)52(67)70-7)58(6)50(65)35(5)54-49(64)42(27-33(2)3)55-46(61)32-45(60)41(28-36-20-14-12-15-21-36)56-48(63)39-29-38(30-40(31-39)57-71(8,68)69)47(62)53-34(4)37-22-16-13-17-23-37/h9-10,12-17,20-23,29-31,33-35,41-45,57,60H,11,18-19,24-28,32H2,1-8H3,(H,53,62)(H,54,64)(H,55,61)(H,56,63)/b10-9-/t34-,35+,41+,42+,43-,44+,45+/m1/s1
InChIKeyBJQLPOADPUNRGG-XLTGRWQPSA-N
MW1002.24 g/mol
LogP4.41
Rot. Bonds25

About methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate (PubChem CID 78225413) has the molecular formula C52H71N7O11S and a molecular weight of 1002.24 g/mol. Its IUPAC name is methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate
PubChem CID78225413
Molecular FormulaC52H71N7O11S
Molecular Weight1002.24 g/mol
Exact Mass1001.49
IUPAC Namemethyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate
SMILESC/C=C\CCC[C@H](C(=O)N1CCC[C@H]1C(=O)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C52H71N7O11S/c1-9-10-11-18-24-43(51(66)59-26-19-25-44(59)52(67)70-7)58(6)50(65)35(5)54-49(64)42(27-33(2)3)55-46(61)32-45(60)41(28-36-20-14-12-15-21-36)56-48(63)39-29-38(30-40(31-39)57-71(8,68)69)47(62)53-34(4)37-22-16-13-17-23-37/h9-10,12-17,20-23,29-31,33-35,41-45,57,60H,11,18-19,24-28,32H2,1-8H3,(H,53,62)(H,54,64)(H,55,61)(H,56,63)/b10-9-/t34-,35+,41+,42+,43-,44+,45+/m1/s1
InChIKeyBJQLPOADPUNRGG-XLTGRWQPSA-N
XLogP4.41
TPSA249.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.24
LogP ≤ 54.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71538517
methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 10931081
(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid
CID 118728017
methyl 1-[2-[2-[[2-[[2-[[1-(2-hydroxy-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 146683889
5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 68958367
5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 69283664
3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 10099990
5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68956209
benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90662567
(2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 88666506
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68955458

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate (CID 78225413) is methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate is C/C=C\CCC[C@H](C(=O)N1CCC[C@H]1C(=O)OC)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is BJQLPOADPUNRGG-XLTGRWQPSA-N. The full InChI is InChI=1S/C52H71N7O11S/c1-9-10-11-18-24-43(51(66)59-26-19-25-44(59)52(67)70-7)58(6)50(65)35(5)54-49(64)42(27-33(2)3)55-46(61)32-45(60)41(28-36-20-14-12-15-21-36)56-48(63)39-29-38(30-40(31-39)57-71(8,68)69)47(62)53-34(4)37-22-16-13-17-23-37/h9-10,12-17,20-23,29-31,33-35,41-45,57,60H,11,18-19,24-28,32H2,1-8H3,(H,53,62)(H,54,64)(H,55,61)(H,56,63)/b10-9-/t34-,35+,41+,42+,43-,44+,45+/m1/s1.
What are the key properties of methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 1002.24 g/mol, XLogP of 4.41, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(Z,2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-(methanesulfonamido)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]oct-6-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 78225413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).