[4-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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

C61H75N5O17 — CID 160804802

About [4-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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 160804802) has the molecular formula C61H75N5O17 and a molecular weight of 1150.29 g/mol. Its IUPAC name is [4-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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: 160804802
• Molecular Formula: C61H75N5O17
• Molecular Weight: 1150.29 g/mol
• Exact Mass: 1149.52
• IUPAC Name: [4-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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: Cc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1C[C@H](NC(=O)OCC2CCC(NC(=O)C(CCCCN)CC(=O)C(Cc3ccccc3)NC(=O)CCCCCN3C(=O)C=CC3=O)CC2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C61H75N5O17/c1-33-12-11-16-39-50(33)57(76)53-52(55(39)74)56(75)40-29-61(80,45(69)31-67)30-44(51(40)58(53)77)83-49-28-42(54(73)34(2)82-49)65-60(79)81-32-36-18-20-38(21-19-36)63-59(78)37(15-8-9-24-62)27-43(68)41(26-35-13-5-3-6-14-35)64-46(70)17-7-4-10-25-66-47(71)22-23-48(66)72/h3,5-6,11-14,16,22-23,34,36-38,41-42,44,49,54,67,73,75,77,80H,4,7-10,15,17-21,24-32,62H2,1-2H3,(H,63,78)(H,64,70)(H,65,79)/t34-,36?,37?,38?,41?,42-,44?,49?,54+,61?/m0/s1
• InChIKey: LZWGCOBJYSJGIB-BNNRCKPXSA-N
• XLogP: 3.66
• TPSA: 347.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.29
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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 160804802) is [4-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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 Cc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1C[C@H](NC(=O)OCC2CCC(NC(=O)C(CCCCN)CC(=O)C(Cc3ccccc3)NC(=O)CCCCCN3C(=O)C=CC3=O)CC2)[C@H](O)[C@H](C)O1.

What is the InChIKey of [4-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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 LZWGCOBJYSJGIB-BNNRCKPXSA-N. The full InChI is InChI=1S/C61H75N5O17/c1-33-12-11-16-39-50(33)57(76)53-52(55(39)74)56(75)40-29-61(80,45(69)31-67)30-44(51(40)58(53)77)83-49-28-42(54(73)34(2)82-49)65-60(79)81-32-36-18-20-38(21-19-36)63-59(78)37(15-8-9-24-62)27-43(68)41(26-35-13-5-3-6-14-35)64-46(70)17-7-4-10-25-66-47(71)22-23-48(66)72/h3,5-6,11-14,16,22-23,34,36-38,41-42,44,49,54,67,73,75,77,80H,4,7-10,15,17-21,24-32,62H2,1-2H3,(H,63,78)(H,64,70)(H,65,79)/t34-,36?,37?,38?,41?,42-,44?,49?,54+,61?/m0/s1.

What are the key properties of [4-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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 1150.29 g/mol, XLogP of 3.66, 25 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]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 160804802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).