(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C31H51N5O9 — CID 56681804

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C31H51N5O9/c1-5-19(4)26(35-27(40)20-11-7-6-8-12-20)30(43)33-21(16-24(37)36-13-9-10-14-36)28(41)32-22(17-25(38)39)29(42)34-23(31(44)45)15-18(2)3/h18-23,26H,5-17H2,1-4H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)(H,38,39)(H,44,45)/t19-,21-,22-,23-,26-/m0/s1
InChIKeyZNVWRUGZXGDKBO-OPTWNZHXSA-N
MW637.78 g/mol
LogP1.17
Rot. Bonds17

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 56681804) has the molecular formula C31H51N5O9 and a molecular weight of 637.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID56681804
Molecular FormulaC31H51N5O9
Molecular Weight637.78 g/mol
Exact Mass637.37
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C31H51N5O9/c1-5-19(4)26(35-27(40)20-11-7-6-8-12-20)30(43)33-21(16-24(37)36-13-9-10-14-36)28(41)32-22(17-25(38)39)29(42)34-23(31(44)45)15-18(2)3/h18-23,26H,5-17H2,1-4H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)(H,38,39)(H,44,45)/t19-,21-,22-,23-,26-/m0/s1
InChIKeyZNVWRUGZXGDKBO-OPTWNZHXSA-N
XLogP1.17
TPSA211.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Rgd-039
CID 9984308
Ac-Gln-Cha-Asp-Leu-Oic-Leu-OH
CID 162368834
2-(3-Carboxy-2-{2-[2-(2-ethyl-butyrylamino)-3-methyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-propionylamino)-4-methyl-pentanoic acid
CID 512989
2-(2-{2-[2-(2-Acetylamino-3-methyl-butyrylamino)-3-methyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-3-carboxy-propionylamino)-4-methyl-pentanoic acid
CID 512990
2-[3-Carboxy-2-(2-{2-[3-(1-ethyl-propyl)-ureido]-3-methyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515251
2-(3-Carboxy-2-{2-[2-(3-isopropyl-ureido)-3-methyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-propionylamino)-4-methyl-pentanoic acid
CID 515252
2-[3-Carboxy-2-(2-{3-methyl-2-[3-(1-propyl-butyl)-ureido]-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515254
2-(3-Carboxy-2-{2-[2-(3-ethyl-pentanoylamino)-3,3-dimethyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-propionylamino)-4-methyl-pentanoic acid
CID 515256
2-[3-Carboxy-2-(2-{2-[(1-ethyl-propylcarbamoyl)-methyl]-3,3-dimethyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515258
2-[3-Carboxy-2-(2-{2-[3-(1-ethyl-propyl)-ureido]-acetylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515259
2-[3-Carboxy-2-(2-{3-[3-(1-ethyl-propyl)-ureido]-2-oxo-piperidin-1-yl}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515260
(2S)-2-[[(2S)-2-[[1-[(2S)-2-(1-ethylpropylcarbamoylamino)-3,3-dimethyl-butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid
CID 515263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 56681804) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZNVWRUGZXGDKBO-OPTWNZHXSA-N. The full InChI is InChI=1S/C31H51N5O9/c1-5-19(4)26(35-27(40)20-11-7-6-8-12-20)30(43)33-21(16-24(37)36-13-9-10-14-36)28(41)32-22(17-25(38)39)29(42)34-23(31(44)45)15-18(2)3/h18-23,26H,5-17H2,1-4H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)(H,38,39)(H,44,45)/t19-,21-,22-,23-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 637.78 g/mol, XLogP of 1.17, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 56681804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).