N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide

C32H34N4O11 — CID 164862993

IUPACN'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)CC2[C@@H](O)C3C(=C(O)c4c(ccc(NC(=O)CCC(=O)NCCc5ccc(O)c(O)c5)c4O)[C@@H]3C)C(=O)[C@]12O
InChIInChI=1S/C32H34N4O11/c1-12-14-3-4-16(36-21(41)7-6-20(40)35-9-8-13-2-5-17(37)18(38)10-13)27(43)23(14)28(44)25-22(12)26(42)15-11-19(39)24(31(34)46)29(33)32(15,47)30(25)45/h2-5,10,12,15,22,26,33,37-39,42-44,47H,6-9,11H2,1H3,(H2,34,46)(H,35,40)(H,36,41)/b33-29+/t12-,15?,22?,26+,32+/m0/s1
InChIKeyGNSXBPQCIHVEDJ-QFUBVABMSA-N
MW650.64 g/mol
LogP0.90
Rot. Bonds8

About N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide

N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide (PubChem CID 164862993) has the molecular formula C32H34N4O11 and a molecular weight of 650.64 g/mol. Its IUPAC name is N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide
PubChem CID164862993
Molecular FormulaC32H34N4O11
Molecular Weight650.64 g/mol
Exact Mass650.22
IUPAC NameN'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)CC2[C@@H](O)C3C(=C(O)c4c(ccc(NC(=O)CCC(=O)NCCc5ccc(O)c(O)c5)c4O)[C@@H]3C)C(=O)[C@]12O
InChIInChI=1S/C32H34N4O11/c1-12-14-3-4-16(36-21(41)7-6-20(40)35-9-8-13-2-5-17(37)18(38)10-13)27(43)23(14)28(44)25-22(12)26(42)15-11-19(39)24(31(34)46)29(33)32(15,47)30(25)45/h2-5,10,12,15,22,26,33,37-39,42-44,47H,6-9,11H2,1H3,(H2,34,46)(H,35,40)(H,36,41)/b33-29+/t12-,15?,22?,26+,32+/m0/s1
InChIKeyGNSXBPQCIHVEDJ-QFUBVABMSA-N
XLogP0.90
TPSA283.82 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 50.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide?
The IUPAC name of N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide (CID 164862993) is N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide.
What is the SMILES notation for N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide?
The canonical SMILES for N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide is [H]/N=C1\C(C(N)=O)=C(O)CC2[C@@H](O)C3C(=C(O)c4c(ccc(NC(=O)CCC(=O)NCCc5ccc(O)c(O)c5)c4O)[C@@H]3C)C(=O)[C@]12O.
What is the InChIKey of N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide?
The InChIKey is GNSXBPQCIHVEDJ-QFUBVABMSA-N. The full InChI is InChI=1S/C32H34N4O11/c1-12-14-3-4-16(36-21(41)7-6-20(40)35-9-8-13-2-5-17(37)18(38)10-13)27(43)23(14)28(44)25-22(12)26(42)15-11-19(39)24(31(34)46)29(33)32(15,47)30(25)45/h2-5,10,12,15,22,26,33,37-39,42-44,47H,6-9,11H2,1H3,(H2,34,46)(H,35,40)(H,36,41)/b33-29+/t12-,15?,22?,26+,32+/m0/s1.
What are the key properties of N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide?
N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide has a molecular weight of 650.64 g/mol, XLogP of 0.90, 8 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide is sourced from PubChem (CID 164862993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).