(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

C52H65N7O11S — CID 71538517

IUPAC(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
SMILESCC(C)C[C@H](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)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C52H65N7O11S/c1-32(2)25-42(49(64)54-34(4)50(65)58(5)44(27-36-19-12-8-13-20-36)51(66)59-24-16-23-43(59)52(67)68)55-46(61)31-45(60)41(26-35-17-10-7-11-18-35)56-48(63)39-28-38(29-40(30-39)57-71(6,69)70)47(62)53-33(3)37-21-14-9-15-22-37/h7-15,17-22,28-30,32-34,41-45,57,60H,16,23-27,31H2,1-6H3,(H,53,62)(H,54,64)(H,55,61)(H,56,63)(H,67,68)/t33-,34+,41+,42+,43+,44-,45+/m1/s1
InChIKeyUIMBRTLBOVFRGF-NNPQNKGESA-N
MW996.20 g/mol
LogP3.82
Rot. Bonds23

About (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

(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 (PubChem CID 71538517) has the molecular formula C52H65N7O11S and a molecular weight of 996.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71538517
Molecular FormulaC52H65N7O11S
Molecular Weight996.20 g/mol
Exact Mass995.45
IUPAC Name(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
SMILESCC(C)C[C@H](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)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C52H65N7O11S/c1-32(2)25-42(49(64)54-34(4)50(65)58(5)44(27-36-19-12-8-13-20-36)51(66)59-24-16-23-43(59)52(67)68)55-46(61)31-45(60)41(26-35-17-10-7-11-18-35)56-48(63)39-28-38(29-40(30-39)57-71(6,69)70)47(62)53-33(3)37-21-14-9-15-22-37/h7-15,17-22,28-30,32-34,41-45,57,60H,16,23-27,31H2,1-6H3,(H,53,62)(H,54,64)(H,55,61)(H,56,63)(H,67,68)/t33-,34+,41+,42+,43+,44-,45+/m1/s1
InChIKeyUIMBRTLBOVFRGF-NNPQNKGESA-N
XLogP3.82
TPSA260.72 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.20
LogP ≤ 53.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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-[3-hydroxy-4-[methyl-[1-(2-methylpropyl)piperidin-4-yl]amino]-1-phenylbutan-2-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 68960758
(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
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
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
1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 23644702
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
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
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
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](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)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is UIMBRTLBOVFRGF-NNPQNKGESA-N. The full InChI is InChI=1S/C52H65N7O11S/c1-32(2)25-42(49(64)54-34(4)50(65)58(5)44(27-36-19-12-8-13-20-36)51(66)59-24-16-23-43(59)52(67)68)55-46(61)31-45(60)41(26-35-17-10-7-11-18-35)56-48(63)39-28-38(29-40(30-39)57-71(6,69)70)47(62)53-33(3)37-21-14-9-15-22-37/h7-15,17-22,28-30,32-34,41-45,57,60H,16,23-27,31H2,1-6H3,(H,53,62)(H,54,64)(H,55,61)(H,56,63)(H,67,68)/t33-,34+,41+,42+,43+,44-,45+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 996.20 g/mol, XLogP of 3.82, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71538517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).