(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid

C25H40N4O10 — CID 153023207

About (2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid (PubChem CID 153023207) has the molecular formula C25H40N4O10 and a molecular weight of 556.61 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid
• PubChem CID: 153023207
• Molecular Formula: C25H40N4O10
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.27
• IUPAC Name: (2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid
• SMILES: CC(C)[C@H](CC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C25H40N4O10/c1-17(2)19(23(33)28-20(24(34)35)4-3-8-27-25(26)36)16-18(30)7-10-37-12-14-39-15-13-38-11-9-29-21(31)5-6-22(29)32/h5-6,17,19-20H,3-4,7-16H2,1-2H3,(H,28,33)(H,34,35)(H3,26,27,36)/t19-,20-/m0/s1
• InChIKey: VCILOBNDYZYXAX-PMACEKPBSA-N
• XLogP: -0.40
• TPSA: 203.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid (CID 153023207) is (2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid is CC(C)[C@H](CC(=O)CCOCCOCCOCCN1C(=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)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid?

The InChIKey is VCILOBNDYZYXAX-PMACEKPBSA-N. The full InChI is InChI=1S/C25H40N4O10/c1-17(2)19(23(33)28-20(24(34)35)4-3-8-27-25(26)36)16-18(30)7-10-37-12-14-39-15-13-38-11-9-29-21(31)5-6-22(29)32/h5-6,17,19-20H,3-4,7-16H2,1-2H3,(H,28,33)(H,34,35)(H3,26,27,36)/t19-,20-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid?

(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid has a molecular weight of 556.61 g/mol, XLogP of -0.40, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid is sourced from PubChem (CID 153023207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).