(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C30H41N5O10 — CID 10556006

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)N1CC[C@@H](NC(=O)OCc2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C30H41N5O10/c1-18(2)14-22(29(42)43)32-26(39)21(15-25(37)38)31-27(40)23(16-24(36)34-11-6-7-12-34)35-13-10-20(28(35)41)33-30(44)45-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-23H,6-7,10-17H2,1-2H3,(H,31,40)(H,32,39)(H,33,44)(H,37,38)(H,42,43)/t20-,21+,22+,23+/m1/s1
InChIKeyRTKXJIPMYDEGPY-LDVJMBRRSA-N
MW631.68 g/mol
LogP0.47
Rot. Bonds15

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 10556006) has the molecular formula C30H41N5O10 and a molecular weight of 631.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID10556006
Molecular FormulaC30H41N5O10
Molecular Weight631.68 g/mol
Exact Mass631.29
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)N1CC[C@@H](NC(=O)OCc2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C30H41N5O10/c1-18(2)14-22(29(42)43)32-26(39)21(15-25(37)38)31-27(40)23(16-24(36)34-11-6-7-12-34)35-13-10-20(28(35)41)33-30(44)45-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-23H,6-7,10-17H2,1-2H3,(H,31,40)(H,32,39)(H,33,44)(H,37,38)(H,42,43)/t20-,21+,22+,23+/m1/s1
InChIKeyRTKXJIPMYDEGPY-LDVJMBRRSA-N
XLogP0.47
TPSA211.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[3-carboxy-2-[[4-oxo-2-[2-oxo-3-(pentan-3-ylcarbamoylamino)piperidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211402
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
(2S)-2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopyrrolidin-1-yl]-4-methylpentanoic acid
CID 45024429
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22696857
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 22411045
(3S)-4-[[(2S)-1-[[(2S)-1-[[1-[[(3S)-1-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid
CID 130376342
(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
CID 78106116
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 22703756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 10556006) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)N1CC[C@@H](NC(=O)OCc2ccccc2)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is RTKXJIPMYDEGPY-LDVJMBRRSA-N. The full InChI is InChI=1S/C30H41N5O10/c1-18(2)14-22(29(42)43)32-26(39)21(15-25(37)38)31-27(40)23(16-24(36)34-11-6-7-12-34)35-13-10-20(28(35)41)33-30(44)45-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-23H,6-7,10-17H2,1-2H3,(H,31,40)(H,32,39)(H,33,44)(H,37,38)(H,42,43)/t20-,21+,22+,23+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 631.68 g/mol, XLogP of 0.47, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10556006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).