(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid

C33H56N6O9 — CID 515263

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)NC(=O)N[C@H](C(=O)N1CCCC(C(=O)N2CCCC2)C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C33H56N6O9/c1-8-20(9-2)34-32(48)37-26(33(5,6)7)30(45)39-16-12-13-21(29(44)38-14-10-11-15-38)25(39)28(43)35-22(18-24(40)41)27(42)36-23(31(46)47)17-19(3)4/h19-23,25-26H,8-18H2,1-7H3,(H,35,43)(H,36,42)(H,40,41)(H,46,47)(H2,34,37,48)/t21?,22-,23-,25?,26+/m0/s1
InChIKeyYPVINWLPXGTOAD-QEFWZQEDSA-N
MW680.84 g/mol
LogP1.69
Rot. Bonds15

About (2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 515263) has the molecular formula C33H56N6O9 and a molecular weight of 680.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID515263
Molecular FormulaC33H56N6O9
Molecular Weight680.84 g/mol
Exact Mass680.41
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)NC(=O)N[C@H](C(=O)N1CCCC(C(=O)N2CCCC2)C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C33H56N6O9/c1-8-20(9-2)34-32(48)37-26(33(5,6)7)30(45)39-16-12-13-21(29(44)38-14-10-11-15-38)25(39)28(43)35-22(18-24(40)41)27(42)36-23(31(46)47)17-19(3)4/h19-23,25-26H,8-18H2,1-7H3,(H,35,43)(H,36,42)(H,40,41)(H,46,47)(H2,34,37,48)/t21?,22-,23-,25?,26+/m0/s1
InChIKeyYPVINWLPXGTOAD-QEFWZQEDSA-N
XLogP1.69
TPSA214.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 515263) is (2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid is CCC(CC)NC(=O)N[C@H](C(=O)N1CCCC(C(=O)N2CCCC2)C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is YPVINWLPXGTOAD-QEFWZQEDSA-N. The full InChI is InChI=1S/C33H56N6O9/c1-8-20(9-2)34-32(48)37-26(33(5,6)7)30(45)39-16-12-13-21(29(44)38-14-10-11-15-38)25(39)28(43)35-22(18-24(40)41)27(42)36-23(31(46)47)17-19(3)4/h19-23,25-26H,8-18H2,1-7H3,(H,35,43)(H,36,42)(H,40,41)(H,46,47)(H2,34,37,48)/t21?,22-,23-,25?,26+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 680.84 g/mol, XLogP of 1.69, 15 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-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 515263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).