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

C37H51N7O8 — CID 23644713

IUPAC(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1cccc(NC(=O)Nc2ccccc2C)c1)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/C37H51N7O8/c1-5-7-15-27(40-30(45)20-24-13-10-14-25(19-24)39-37(52)42-26-16-9-8-12-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-18-11-17-29(44)33(38)48/h8-10,12-14,16,19,22,27-29,32H,5-7,11,15,17-18,20-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29-,32-/m0/s1
InChIKeyFBESUQDAAXLMQN-KIBBTNEESA-N
MW721.86 g/mol
LogP2.82
Rot. Bonds18

About (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 23644713) has the molecular formula C37H51N7O8 and a molecular weight of 721.86 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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID23644713
Molecular FormulaC37H51N7O8
Molecular Weight721.86 g/mol
Exact Mass721.38
IUPAC Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1cccc(NC(=O)Nc2ccccc2C)c1)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/C37H51N7O8/c1-5-7-15-27(40-30(45)20-24-13-10-14-25(19-24)39-37(52)42-26-16-9-8-12-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-18-11-17-29(44)33(38)48/h8-10,12-14,16,19,22,27-29,32H,5-7,11,15,17-18,20-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29-,32-/m0/s1
InChIKeyFBESUQDAAXLMQN-KIBBTNEESA-N
XLogP2.82
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 52.82
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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid with MolForge

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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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 23644713) is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)Cc1cccc(NC(=O)Nc2ccccc2C)c1)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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is FBESUQDAAXLMQN-KIBBTNEESA-N. The full InChI is InChI=1S/C37H51N7O8/c1-5-7-15-27(40-30(45)20-24-13-10-14-25(19-24)39-37(52)42-26-16-9-8-12-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-18-11-17-29(44)33(38)48/h8-10,12-14,16,19,22,27-29,32H,5-7,11,15,17-18,20-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29-,32-/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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 721.86 g/mol, XLogP of 2.82, 18 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-[[2-[3-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23644713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).