(3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C23H41N7O8 — CID 25117597

About (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 25117597) has the molecular formula C23H41N7O8 and a molecular weight of 543.62 g/mol. Its IUPAC name is (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 25117597
• Molecular Formula: C23H41N7O8
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.30
• IUPAC Name: (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C23H41N7O8/c1-10(2)7-15(29-23(38)18(11(3)4)30-20(35)12(5)24)22(37)27-13(6)21(36)26-9-16(31)28-14(19(25)34)8-17(32)33/h10-15,18H,7-9,24H2,1-6H3,(H2,25,34)(H,26,36)(H,27,37)(H,28,31)(H,29,38)(H,30,35)(H,32,33)/t12-,13-,14-,15-,18-/m0/s1
• InChIKey: YBCYXOXVMCAPGI-PQKJENKHSA-N
• XLogP: -2.93
• TPSA: 251.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 25117597) is (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is YBCYXOXVMCAPGI-PQKJENKHSA-N. The full InChI is InChI=1S/C23H41N7O8/c1-10(2)7-15(29-23(38)18(11(3)4)30-20(35)12(5)24)22(37)27-13(6)21(36)26-9-16(31)28-14(19(25)34)8-17(32)33/h10-15,18H,7-9,24H2,1-6H3,(H2,25,34)(H,26,36)(H,27,37)(H,28,31)(H,29,38)(H,30,35)(H,32,33)/t12-,13-,14-,15-,18-/m0/s1.

What are the key properties of (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 543.62 g/mol, XLogP of -2.93, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25117597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).