(3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid

C43H54N6O9 — CID 161312457

About (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 161312457) has the molecular formula C43H54N6O9 and a molecular weight of 798.94 g/mol. Its IUPAC name is (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 161312457
• Molecular Formula: C43H54N6O9
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.40
• IUPAC Name: (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CC[C@@H](NC(=O)Cc2ccc(CC(=O)c3ccc4ccccc4c3)cc2)C1=O)C(N)=O
• InChI: InChI=1S/C43H54N6O9/c1-6-25(3)38(40(44)55)47-36(52)24-48(5)42(57)33(23-37(53)54)46-41(56)39(26(4)7-2)49-19-18-32(43(49)58)45-35(51)21-28-14-12-27(13-15-28)20-34(50)31-17-16-29-10-8-9-11-30(29)22-31/h8-17,22,25-26,32-33,38-39H,6-7,18-21,23-24H2,1-5H3,(H2,44,55)(H,45,51)(H,46,56)(H,47,52)(H,53,54)/t25-,26-,32+,33-,38-,39-/m0/s1
• InChIKey: GJCRZBUOQXOPPV-LQAUZYPCSA-N
• XLogP: 2.37
• TPSA: 225.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid (CID 161312457) is (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)CN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)N1CC[C@@H](NC(=O)Cc2ccc(CC(=O)c3ccc4ccccc4c3)cc2)C1=O)C(N)=O.

What is the InChIKey of (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is GJCRZBUOQXOPPV-LQAUZYPCSA-N. The full InChI is InChI=1S/C43H54N6O9/c1-6-25(3)38(40(44)55)47-36(52)24-48(5)42(57)33(23-37(53)54)46-41(56)39(26(4)7-2)49-19-18-32(43(49)58)45-35(51)21-28-14-12-27(13-15-28)20-34(50)31-17-16-29-10-8-9-11-30(29)22-31/h8-17,22,25-26,32-33,38-39H,6-7,18-21,23-24H2,1-5H3,(H2,44,55)(H,45,51)(H,46,56)(H,47,52)(H,53,54)/t25-,26-,32+,33-,38-,39-/m0/s1.

What are the key properties of (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 798.94 g/mol, XLogP of 2.37, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-3-[[(2S,3S)-3-methyl-2-[(3R)-3-[[2-[4-(2-naphthalen-2-yl-2-oxoethyl)phenyl]acetyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 161312457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).