[4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate

C62H70N4O17 — CID 140707330

About [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate

[4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate (PubChem CID 140707330) has the molecular formula C62H70N4O17 and a molecular weight of 1143.25 g/mol. Its IUPAC name is [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
• PubChem CID: 140707330
• Molecular Formula: C62H70N4O17
• Molecular Weight: 1143.25 g/mol
• Exact Mass: 1142.47
• IUPAC Name: [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
• SMILES: CCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)N[C@H]2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(C)cccc3C5=O)O[C@@H](C)[C@H]2O)cc1
• InChI: InChI=1S/C62H70N4O17/c1-4-5-8-17-38(28-44(68)42(27-36-15-9-6-10-16-36)64-47(70)19-11-7-12-26-66-48(71)24-25-49(66)72)60(78)63-39-22-20-37(21-23-39)33-81-61(79)65-43-29-50(82-35(3)55(43)73)83-45-31-62(80,46(69)32-67)30-41-52(45)59(77)54-53(57(41)75)56(74)40-18-13-14-34(2)51(40)58(54)76/h6,9-10,13-16,18,20-25,35,38,42-43,45,50,55,67,73,75,77,80H,4-5,7-8,11-12,17,19,26-33H2,1-3H3,(H,63,78)(H,64,70)(H,65,79)/t35-,38+,42-,43-,45?,50?,55+,62?/m0/s1
• InChIKey: IZBBMUVJJMUDGR-MQRSOONQSA-N
• XLogP: 5.58
• TPSA: 321.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1143.25
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

The IUPAC name of [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate (CID 140707330) is [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate.

What is the SMILES notation for [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

The canonical SMILES for [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate is CCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)N[C@H]2CC(OC3CC(O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(C)cccc3C5=O)O[C@@H](C)[C@H]2O)cc1.

What is the InChIKey of [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

The InChIKey is IZBBMUVJJMUDGR-MQRSOONQSA-N. The full InChI is InChI=1S/C62H70N4O17/c1-4-5-8-17-38(28-44(68)42(27-36-15-9-6-10-16-36)64-47(70)19-11-7-12-26-66-48(71)24-25-49(66)72)60(78)63-39-22-20-37(21-23-39)33-81-61(79)65-43-29-50(82-35(3)55(43)73)83-45-31-62(80,46(69)32-67)30-41-52(45)59(77)54-53(57(41)75)56(74)40-18-13-14-34(2)51(40)58(54)76/h6,9-10,13-16,18,20-25,35,38,42-43,45,50,55,67,73,75,77,80H,4-5,7-8,11-12,17,19,26-33H2,1-3H3,(H,63,78)(H,64,70)(H,65,79)/t35-,38+,42-,43-,45?,50?,55+,62?/m0/s1.

What are the key properties of [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

[4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate has a molecular weight of 1143.25 g/mol, XLogP of 5.58, 25 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate is sourced from PubChem (CID 140707330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).