(4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

C42H58N6O13 — CID 159502192

About (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 159502192) has the molecular formula C42H58N6O13 and a molecular weight of 854.95 g/mol. Its IUPAC name is (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 159502192
• Molecular Formula: C42H58N6O13
• Molecular Weight: 854.95 g/mol
• Exact Mass: 854.41
• IUPAC Name: (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• SMILES: CC(C[C@@H](N)Cc1ccc(O)c(NC(=O)CCOCCOCCCC(=O)[C@H](CCCCNC(=O)CCCN2C(=O)C=CC2=O)NC(=O)CCCN2C(=O)C=CC2=O)c1)C(=O)O
• InChI: InChI=1S/C42H58N6O13/c1-28(42(58)59)25-30(43)26-29-11-12-34(50)32(27-29)46-37(53)17-22-61-24-23-60-21-6-8-33(49)31(45-36(52)10-5-20-48-40(56)15-16-41(48)57)7-2-3-18-44-35(51)9-4-19-47-38(54)13-14-39(47)55/h11-16,27-28,30-31,50H,2-10,17-26,43H2,1H3,(H,44,51)(H,45,52)(H,46,53)(H,58,59)/t28?,30-,31+/m1/s1
• InChIKey: LZNKJFLEXDKXHR-DKPRNJSOSA-N
• XLogP: 1.27
• TPSA: 281.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.95
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 159502192) is (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is CC(C[C@@H](N)Cc1ccc(O)c(NC(=O)CCOCCOCCCC(=O)[C@H](CCCCNC(=O)CCCN2C(=O)C=CC2=O)NC(=O)CCCN2C(=O)C=CC2=O)c1)C(=O)O.

What is the InChIKey of (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is LZNKJFLEXDKXHR-DKPRNJSOSA-N. The full InChI is InChI=1S/C42H58N6O13/c1-28(42(58)59)25-30(43)26-29-11-12-34(50)32(27-29)46-37(53)17-22-61-24-23-60-21-6-8-33(49)31(45-36(52)10-5-20-48-40(56)15-16-41(48)57)7-2-3-18-44-35(51)9-4-19-47-38(54)13-14-39(47)55/h11-16,27-28,30-31,50H,2-10,17-26,43H2,1H3,(H,44,51)(H,45,52)(H,46,53)(H,58,59)/t28?,30-,31+/m1/s1.

What are the key properties of (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 854.95 g/mol, XLogP of 1.27, 31 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-amino-5-[3-[3-[2-[(5S)-5,9-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxononoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 159502192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).