(3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid

C20H27N7O10 — CID 126589632

About (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid

(3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid (PubChem CID 126589632) has the molecular formula C20H27N7O10 and a molecular weight of 525.48 g/mol. Its IUPAC name is (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid
• PubChem CID: 126589632
• Molecular Formula: C20H27N7O10
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.18
• IUPAC Name: (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(N)=O
• InChI: InChI=1S/C20H27N7O10/c1-10(19(36)23-7-12(21)28)25-15(31)9-22-14(30)8-24-20(37)11(6-18(34)35)26-13(29)4-5-27-16(32)2-3-17(27)33/h2-3,10-11H,4-9H2,1H3,(H2,21,28)(H,22,30)(H,23,36)(H,24,37)(H,25,31)(H,26,29)(H,34,35)/t10-,11-/m0/s1
• InChIKey: HMUIHSRFOPXSSN-QWRGUYRKSA-N
• XLogP: -5.40
• TPSA: 263.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid (CID 126589632) is (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid is C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(N)=O.

What is the InChIKey of (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid?

The InChIKey is HMUIHSRFOPXSSN-QWRGUYRKSA-N. The full InChI is InChI=1S/C20H27N7O10/c1-10(19(36)23-7-12(21)28)25-15(31)9-22-14(30)8-24-20(37)11(6-18(34)35)26-13(29)4-5-27-16(32)2-3-17(27)33/h2-3,10-11H,4-9H2,1H3,(H2,21,28)(H,22,30)(H,23,36)(H,24,37)(H,25,31)(H,26,29)(H,34,35)/t10-,11-/m0/s1.

What are the key properties of (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid?

(3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid has a molecular weight of 525.48 g/mol, XLogP of -5.40, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 126589632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).