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

C28H50N6O7 — CID 515282

About (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(2-methylpropylamino)-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-methylpropylamino)-4-oxobutanoic acid (PubChem CID 515282) has the molecular formula C28H50N6O7 and a molecular weight of 582.74 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-methylpropylamino)-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-methylpropylamino)-4-oxobutanoic acid
• PubChem CID: 515282
• Molecular Formula: C28H50N6O7
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.37
• 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-methylpropylamino)-4-oxobutanoic acid
• SMILES: 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
• InChI: InChI=1S/C28H50N6O7/c1-8-18(9-2)30-27(41)33-23(28(5,6)7)26(40)32-19(14-21(35)34-12-10-11-13-34)25(39)31-20(15-22(36)37)24(38)29-16-17(3)4/h17-20,23H,8-16H2,1-7H3,(H,29,38)(H,31,39)(H,32,40)(H,36,37)(H2,30,33,41)/t19-,20-,23+/m0/s1
• InChIKey: KRQIXWLSEPGFQM-SXWKCWPCSA-N
• XLogP: 1.12
• TPSA: 186.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-methylpropylamino)-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-methylpropylamino)-4-oxobutanoic acid (CID 515282) is (3S)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-(2-methylpropylamino)-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-methylpropylamino)-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-methylpropylamino)-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.

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-methylpropylamino)-4-oxobutanoic acid?

The InChIKey is KRQIXWLSEPGFQM-SXWKCWPCSA-N. The full InChI is InChI=1S/C28H50N6O7/c1-8-18(9-2)30-27(41)33-23(28(5,6)7)26(40)32-19(14-21(35)34-12-10-11-13-34)25(39)31-20(15-22(36)37)24(38)29-16-17(3)4/h17-20,23H,8-16H2,1-7H3,(H,29,38)(H,31,39)(H,32,40)(H,36,37)(H2,30,33,41)/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-methylpropylamino)-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-methylpropylamino)-4-oxobutanoic acid has a molecular weight of 582.74 g/mol, XLogP of 1.12, 15 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-methylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 515282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).