(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide

C29H41F3N6O6 — CID 118669851

About (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide (PubChem CID 118669851) has the molecular formula C29H41F3N6O6 and a molecular weight of 626.68 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
• PubChem CID: 118669851
• Molecular Formula: C29H41F3N6O6
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.30
• IUPAC Name: (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
• SMILES: CC(C)[C@H](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C29H41F3N6O6/c1-18(2)25(37-22(29(30,31)32)8-4-3-5-16-38-23(40)13-14-24(38)41)27(43)36-21(7-6-15-34-28(33)44)26(42)35-20-11-9-19(17-39)10-12-20/h9-14,18,21-22,25,37,39H,3-8,15-17H2,1-2H3,(H,35,42)(H,36,43)(H3,33,34,44)/t21-,22?,25-/m0/s1
• InChIKey: PMOIQCOVBWPKIR-KOVVYZNRSA-N
• XLogP: 2.08
• TPSA: 182.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	2.08
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-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide?

The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide (CID 118669851) is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide.

What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide?

The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide is CC(C)[C@H](NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide?

The InChIKey is PMOIQCOVBWPKIR-KOVVYZNRSA-N. The full InChI is InChI=1S/C29H41F3N6O6/c1-18(2)25(37-22(29(30,31)32)8-4-3-5-16-38-23(40)13-14-24(38)41)27(43)36-21(7-6-15-34-28(33)44)26(42)35-20-11-9-19(17-39)10-12-20/h9-14,18,21-22,25,37,39H,3-8,15-17H2,1-2H3,(H,35,42)(H,36,43)(H3,33,34,44)/t21-,22?,25-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide?

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide has a molecular weight of 626.68 g/mol, XLogP of 2.08, 18 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-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide is sourced from PubChem (CID 118669851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).