N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C51H52N8O13 — CID 139332534

IUPACN-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3OC1CC(NCc2ccc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cc2)C(O)C(C)O1
InChIInChI=1S/C51H52N8O13/c1-24-42(61)32(18-37(71-24)72-36-20-51(69,25(2)60)19-31-39(36)46(65)41-40(44(31)63)43(62)30-8-7-9-35(70-6)38(30)45(41)64)53-21-26-10-12-27(13-11-26)54-48(66)33-16-28(22-58(33)4)55-49(67)34-17-29(23-59(34)5)56-50(68)47-52-14-15-57(47)3/h7-17,22-24,32,36-37,42,53,61,63,65,69H,18-21H2,1-6H3,(H,54,66)(H,55,67)(H,56,68)/t24?,32?,36-,37?,42?,51+/m0/s1
InChIKeyVEJIUUWQBGMYRC-BNKBASNOSA-N
MW985.02 g/mol
LogP4.03
Rot. Bonds13

About N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 139332534) has the molecular formula C51H52N8O13 and a molecular weight of 985.02 g/mol. Its IUPAC name is N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID139332534
Molecular FormulaC51H52N8O13
Molecular Weight985.02 g/mol
Exact Mass984.37
IUPAC NameN-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3OC1CC(NCc2ccc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cc2)C(O)C(C)O1
InChIInChI=1S/C51H52N8O13/c1-24-42(61)32(18-37(71-24)72-36-20-51(69,25(2)60)19-31-39(36)46(65)41-40(44(31)63)43(62)30-8-7-9-35(70-6)38(30)45(41)64)53-21-26-10-12-27(13-11-26)54-48(66)33-16-28(22-58(33)4)55-49(67)34-17-29(23-59(34)5)56-50(68)47-52-14-15-57(47)3/h7-17,22-24,32,36-37,42,53,61,63,65,69H,18-21H2,1-6H3,(H,54,66)(H,55,67)(H,56,68)/t24?,32?,36-,37?,42?,51+/m0/s1
InChIKeyVEJIUUWQBGMYRC-BNKBASNOSA-N
XLogP4.03
TPSA286.83 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.02
LogP ≤ 54.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

(7S,9S)-9-acetyl-7-[4-[(4-fluorophenyl)methylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59913102
(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 71405100
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 159185319
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[(4-nitrophenyl)methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 91079688
1-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-(4-hydroxyphenyl)urea
CID 69440697
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(3-hydroxypropylamino)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70193024
methyl 3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]propanoate
CID 155801988
N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2-oxopropanamide
CID 10984840
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,5S,6S)-5-hydroxy-6-methyl-4-(methylsulfanylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 144625709
N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]formamide
CID 14844814
N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3,3-diaminopropanamide
CID 56987792

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 139332534) is N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3OC1CC(NCc2ccc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cc2)C(O)C(C)O1.
What is the InChIKey of N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is VEJIUUWQBGMYRC-BNKBASNOSA-N. The full InChI is InChI=1S/C51H52N8O13/c1-24-42(61)32(18-37(71-24)72-36-20-51(69,25(2)60)19-31-39(36)46(65)41-40(44(31)63)43(62)30-8-7-9-35(70-6)38(30)45(41)64)53-21-26-10-12-27(13-11-26)54-48(66)33-16-28(22-58(33)4)55-49(67)34-17-29(23-59(34)5)56-50(68)47-52-14-15-57(47)3/h7-17,22-24,32,36-37,42,53,61,63,65,69H,18-21H2,1-6H3,(H,54,66)(H,55,67)(H,56,68)/t24?,32?,36-,37?,42?,51+/m0/s1.
What are the key properties of N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 985.02 g/mol, XLogP of 4.03, 13 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[[4-[[[6-[[(1S,3R)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 139332534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).