(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

C20H32N6O7 — CID 142800854

About (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide (PubChem CID 142800854) has the molecular formula C20H32N6O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
• PubChem CID: 142800854
• Molecular Formula: C20H32N6O7
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.23
• IUPAC Name: (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
• SMILES: CC(C)[C@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O
• InChI: InChI=1S/C20H32N6O7/c1-12(2)17(19(31)24-13(18(21)30)4-3-8-23-20(22)32)25-14(27)7-10-33-11-9-26-15(28)5-6-16(26)29/h5-6,12-13,17H,3-4,7-11H2,1-2H3,(H2,21,30)(H,24,31)(H,25,27)(H3,22,23,32)/t13-,17-/m0/s1
• InChIKey: FBGXHVPBWFKVID-GUYCJALGSA-N
• XLogP: -2.12
• TPSA: 203.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	5
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-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide (CID 142800854) is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide is CC(C)[C@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O.

What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The InChIKey is FBGXHVPBWFKVID-GUYCJALGSA-N. The full InChI is InChI=1S/C20H32N6O7/c1-12(2)17(19(31)24-13(18(21)30)4-3-8-23-20(22)32)25-14(27)7-10-33-11-9-26-15(28)5-6-16(26)29/h5-6,12-13,17H,3-4,7-11H2,1-2H3,(H2,21,30)(H,24,31)(H,25,27)(H3,22,23,32)/t13-,17-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide has a molecular weight of 468.51 g/mol, XLogP of -2.12, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide is sourced from PubChem (CID 142800854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).