(3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid

C31H56N6O7 — CID 515284

IUPAC(3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
SMILESCCC(CC)NC(=O)N[C@H](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)C)C(C)(C)C
InChIInChI=1S/C31H56N6O7/c1-10-19(11-2)32-29(44)36-25(31(7,8)9)28(43)34-20(17-23(38)37-15-13-14-16-37)26(41)33-21(18-24(39)40)27(42)35-22(12-3)30(4,5)6/h19-22,25H,10-18H2,1-9H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H2,32,36,44)/t20-,21-,22+,25+/m0/s1
InChIKeyKMOUBSDXELGKDH-VRIJDZSUSA-N
MW624.82 g/mol
LogP2.29
Rot. Bonds15

About (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 515284) has the molecular formula C31H56N6O7 and a molecular weight of 624.82 g/mol. Its IUPAC name is (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID515284
Molecular FormulaC31H56N6O7
Molecular Weight624.82 g/mol
Exact Mass624.42
IUPAC Name(3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
SMILESCCC(CC)NC(=O)N[C@H](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)C)C(C)(C)C
InChIInChI=1S/C31H56N6O7/c1-10-19(11-2)32-29(44)36-25(31(7,8)9)28(43)34-20(17-23(38)37-15-13-14-16-37)26(41)33-21(18-24(39)40)27(42)35-22(12-3)30(4,5)6/h19-22,25H,10-18H2,1-9H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H2,32,36,44)/t20-,21-,22+,25+/m0/s1
InChIKeyKMOUBSDXELGKDH-VRIJDZSUSA-N
XLogP2.29
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid (CID 515284) is (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid is CCC(CC)NC(=O)N[C@H](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)C)C(C)(C)C.
What is the InChIKey of (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is KMOUBSDXELGKDH-VRIJDZSUSA-N. The full InChI is InChI=1S/C31H56N6O7/c1-10-19(11-2)32-29(44)36-25(31(7,8)9)28(43)34-20(17-23(38)37-15-13-14-16-37)26(41)33-21(18-24(39)40)27(42)35-22(12-3)30(4,5)6/h19-22,25H,10-18H2,1-9H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H2,32,36,44)/t20-,21-,22+,25+/m0/s1.
What are the key properties of (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 624.82 g/mol, XLogP of 2.29, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(3R)-2,2-dimethylpentan-3-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 515284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).