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

C29H52N6O7 — CID 515281

IUPAC(3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(2,2-dimethylpropylamino)-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)NCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H52N6O7/c1-9-18(10-2)31-27(42)34-23(29(6,7)8)26(41)33-19(15-21(36)35-13-11-12-14-35)25(40)32-20(16-22(37)38)24(39)30-17-28(3,4)5/h18-20,23H,9-17H2,1-8H3,(H,30,39)(H,32,40)(H,33,41)(H,37,38)(H2,31,34,42)/t19-,20-,23+/m0/s1
InChIKeyKPGBASAKRFATDZ-SXWKCWPCSA-N
MW596.77 g/mol
LogP1.51
Rot. Bonds14

About (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(2,2-dimethylpropylamino)-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-(2,2-dimethylpropylamino)-4-oxobutanoic acid (PubChem CID 515281) 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-(2,2-dimethylpropylamino)-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-(2,2-dimethylpropylamino)-4-oxobutanoic acid
PubChem CID515281
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-(2,2-dimethylpropylamino)-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)NCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H52N6O7/c1-9-18(10-2)31-27(42)34-23(29(6,7)8)26(41)33-19(15-21(36)35-13-11-12-14-35)25(40)32-20(16-22(37)38)24(39)30-17-28(3,4)5/h18-20,23H,9-17H2,1-8H3,(H,30,39)(H,32,40)(H,33,41)(H,37,38)(H2,31,34,42)/t19-,20-,23+/m0/s1
InChIKeyKPGBASAKRFATDZ-SXWKCWPCSA-N
XLogP1.51
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
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-(2,2-dimethylpropylamino)-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-(2,2-dimethylpropylamino)-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-(2,2-dimethylpropylamino)-4-oxobutanoic acid (CID 515281) is (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(2,2-dimethylpropylamino)-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-(2,2-dimethylpropylamino)-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-(2,2-dimethylpropylamino)-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)NCC(C)(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-(2,2-dimethylpropylamino)-4-oxobutanoic acid?
The InChIKey is KPGBASAKRFATDZ-SXWKCWPCSA-N. The full InChI is InChI=1S/C29H52N6O7/c1-9-18(10-2)31-27(42)34-23(29(6,7)8)26(41)33-19(15-21(36)35-13-11-12-14-35)25(40)32-20(16-22(37)38)24(39)30-17-28(3,4)5/h18-20,23H,9-17H2,1-8H3,(H,30,39)(H,32,40)(H,33,41)(H,37,38)(H2,31,34,42)/t19-,20-,23+/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-(2,2-dimethylpropylamino)-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-(2,2-dimethylpropylamino)-4-oxobutanoic acid has a molecular weight of 596.77 g/mol, XLogP of 1.51, 14 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-(2,2-dimethylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 515281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).