(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C36H49N7O8 — CID 23647495

IUPAC(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC
InChIInChI=1S/C36H49N7O8/c1-5-7-12-26(39-32(47)23-15-17-24(18-16-23)38-36(51)41-25-13-9-8-11-22(25)4)33(48)40-27(20-29(44)45)34(49)42-30(21(3)6-2)35(50)43-19-10-14-28(43)31(37)46/h8-9,11,13,15-18,21,26-28,30H,5-7,10,12,14,19-20H2,1-4H3,(H2,37,46)(H,39,47)(H,40,48)(H,42,49)(H,44,45)(H2,38,41,51)/t21?,26-,27-,28-,30-/m0/s1
InChIKeySSAHSQILZINFGI-OEUSGMNSSA-N
MW707.83 g/mol
LogP2.89
Rot. Bonds17

About (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 23647495) has the molecular formula C36H49N7O8 and a molecular weight of 707.83 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID23647495
Molecular FormulaC36H49N7O8
Molecular Weight707.83 g/mol
Exact Mass707.36
IUPAC Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC
InChIInChI=1S/C36H49N7O8/c1-5-7-12-26(39-32(47)23-15-17-24(18-16-23)38-36(51)41-25-13-9-8-11-22(25)4)33(48)40-27(20-29(44)45)34(49)42-30(21(3)6-2)35(50)43-19-10-14-28(43)31(37)46/h8-9,11,13,15-18,21,26-28,30H,5-7,10,12,14,19-20H2,1-4H3,(H2,37,46)(H,39,47)(H,40,48)(H,42,49)(H,44,45)(H2,38,41,51)/t21?,26-,27-,28-,30-/m0/s1
InChIKeySSAHSQILZINFGI-OEUSGMNSSA-N
XLogP2.89
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 52.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[2-[(2-methylphenyl)carbamoylamino]phenoxy]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 23647492
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(pentanoylamino)propanoyl]amino]-4-oxobutanoic acid
CID 23647489
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 23647484
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 157330318
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 134826572
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 134825099
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19943440
3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871473
1-[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22656661
(2S)-1-[(2S)-2-benzamidopropanoyl]pyrrolidine-2-carboxamide
CID 169260137

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 23647495) is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC.
What is the InChIKey of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is SSAHSQILZINFGI-OEUSGMNSSA-N. The full InChI is InChI=1S/C36H49N7O8/c1-5-7-12-26(39-32(47)23-15-17-24(18-16-23)38-36(51)41-25-13-9-8-11-22(25)4)33(48)40-27(20-29(44)45)34(49)42-30(21(3)6-2)35(50)43-19-10-14-28(43)31(37)46/h8-9,11,13,15-18,21,26-28,30H,5-7,10,12,14,19-20H2,1-4H3,(H2,37,46)(H,39,47)(H,40,48)(H,42,49)(H,44,45)(H2,38,41,51)/t21?,26-,27-,28-,30-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 707.83 g/mol, XLogP of 2.89, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23647495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).