(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid

C20H32N6O7 — CID 69466849

About (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid (PubChem CID 69466849) has the molecular formula C20H32N6O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid
• PubChem CID: 69466849
• Molecular Formula: C20H32N6O7
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.23
• IUPAC Name: (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)CNCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C20H32N6O7/c1-12(2)17(18(30)24-13(19(31)32)5-3-9-23-20(21)33)25-14(27)11-22-8-4-10-26-15(28)6-7-16(26)29/h6-7,12-13,17,22H,3-5,8-11H2,1-2H3,(H,24,30)(H,25,27)(H,31,32)(H3,21,23,33)/t13-,17-/m0/s1
• InChIKey: VOKLTLJHBSHEHL-GUYCJALGSA-N
• XLogP: -1.95
• TPSA: 200.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid (CID 69466849) is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid is CC(C)[C@H](NC(=O)CNCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid?

The InChIKey is VOKLTLJHBSHEHL-GUYCJALGSA-N. The full InChI is InChI=1S/C20H32N6O7/c1-12(2)17(18(30)24-13(19(31)32)5-3-9-23-20(21)33)25-14(27)11-22-8-4-10-26-15(28)6-7-16(26)29/h6-7,12-13,17,22H,3-5,8-11H2,1-2H3,(H,24,30)(H,25,27)(H,31,32)(H3,21,23,33)/t13-,17-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid?

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid has a molecular weight of 468.51 g/mol, XLogP of -1.95, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 69466849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).