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

C29H52N6O7 — CID 515280

IUPAC(3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-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)NCCC(C)C)C(C)(C)C
InChIInChI=1S/C29H52N6O7/c1-8-19(9-2)31-28(42)34-24(29(5,6)7)27(41)33-20(16-22(36)35-14-10-11-15-35)26(40)32-21(17-23(37)38)25(39)30-13-12-18(3)4/h18-21,24H,8-17H2,1-7H3,(H,30,39)(H,32,40)(H,33,41)(H,37,38)(H2,31,34,42)/t20-,21-,24+/m0/s1
InChIKeyIYIUKXKMKPFRBK-AWRGLXIESA-N
MW596.77 g/mol
LogP1.51
Rot. Bonds16

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

(3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid (PubChem CID 515280) has the molecular formula C29H52N6O7 and a molecular weight of 596.77 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid
PubChem CID515280
Molecular FormulaC29H52N6O7
Molecular Weight596.77 g/mol
Exact Mass596.39
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-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)NCCC(C)C)C(C)(C)C
InChIInChI=1S/C29H52N6O7/c1-8-19(9-2)31-28(42)34-24(29(5,6)7)27(41)33-20(16-22(36)35-14-10-11-15-35)26(40)32-21(17-23(37)38)25(39)30-13-12-18(3)4/h18-21,24H,8-17H2,1-7H3,(H,30,39)(H,32,40)(H,33,41)(H,37,38)(H2,31,34,42)/t20-,21-,24+/m0/s1
InChIKeyIYIUKXKMKPFRBK-AWRGLXIESA-N
XLogP1.51
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid (CID 515280) is (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-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)NCCC(C)C)C(C)(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid?
The InChIKey is IYIUKXKMKPFRBK-AWRGLXIESA-N. The full InChI is InChI=1S/C29H52N6O7/c1-8-19(9-2)31-28(42)34-24(29(5,6)7)27(41)33-20(16-22(36)35-14-10-11-15-35)26(40)32-21(17-23(37)38)25(39)30-13-12-18(3)4/h18-21,24H,8-17H2,1-7H3,(H,30,39)(H,32,40)(H,33,41)(H,37,38)(H2,31,34,42)/t20-,21-,24+/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid has a molecular weight of 596.77 g/mol, XLogP of 1.51, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(3-methylbutylamino)-4-oxobutanoic acid is sourced from PubChem (CID 515280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).