5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide

C44H50N6O10 — CID 139375358

IUPAC5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NCc1ccc(/C=C/C(=O)NOCc3ccc(NC(=O)C(CCCNC(N)=O)NC=O)cc3)cc1)CC2
InChIInChI=1S/C44H50N6O10/c1-56-37-19-17-32-33(23-36(37)52)34(18-14-30-22-38(57-2)41(58-3)42(59-4)40(30)32)47-24-28-9-7-27(8-10-28)13-20-39(53)50-60-25-29-11-15-31(16-12-29)49-43(54)35(48-26-51)6-5-21-46-44(45)55/h7-13,15-17,19-20,22-23,26,34-35,47H,5-6,14,18,21,24-25H2,1-4H3,(H,48,51)(H,49,54)(H,50,53)(H3,45,46,55)/b20-13+
InChIKeyWPUJPNSZLBFHHB-DEDYPNTBSA-N
MW822.92 g/mol
LogP4.29
Rot. Bonds20

About 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide

5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide (PubChem CID 139375358) has the molecular formula C44H50N6O10 and a molecular weight of 822.92 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide.

Molecular Properties

Compound Name5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide
PubChem CID139375358
Molecular FormulaC44H50N6O10
Molecular Weight822.92 g/mol
Exact Mass822.36
IUPAC Name5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NCc1ccc(/C=C/C(=O)NOCc3ccc(NC(=O)C(CCCNC(N)=O)NC=O)cc3)cc1)CC2
InChIInChI=1S/C44H50N6O10/c1-56-37-19-17-32-33(23-36(37)52)34(18-14-30-22-38(57-2)41(58-3)42(59-4)40(30)32)47-24-28-9-7-27(8-10-28)13-20-39(53)50-60-25-29-11-15-31(16-12-29)49-43(54)35(48-26-51)6-5-21-46-44(45)55/h7-13,15-17,19-20,22-23,26,34-35,47H,5-6,14,18,21,24-25H2,1-4H3,(H,48,51)(H,49,54)(H,50,53)(H3,45,46,55)/b20-13+
InChIKeyWPUJPNSZLBFHHB-DEDYPNTBSA-N
XLogP4.29
TPSA217.67 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.92
LogP ≤ 54.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide with MolForge

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Related Compounds

1-[5-[[1-[[5-(carbamoylamino)-1-oxo-1-[4-[[[6-oxo-6-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]hexanoyl]amino]oxymethyl]anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid
CID 123661577
N'-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[4-(cyclononylcarbamoyl)piperidin-1-yl]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)hexanediamide
CID 134545072
(7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 71462758
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
CID 71660263
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide
CID 124906627
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
(2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide
CID 75492495
2-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 71458805
N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide
CID 75491855
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide?
The IUPAC name of 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide (CID 139375358) is 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide.
What is the SMILES notation for 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide?
The canonical SMILES for 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NCc1ccc(/C=C/C(=O)NOCc3ccc(NC(=O)C(CCCNC(N)=O)NC=O)cc3)cc1)CC2.
What is the InChIKey of 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide?
The InChIKey is WPUJPNSZLBFHHB-DEDYPNTBSA-N. The full InChI is InChI=1S/C44H50N6O10/c1-56-37-19-17-32-33(23-36(37)52)34(18-14-30-22-38(57-2)41(58-3)42(59-4)40(30)32)47-24-28-9-7-27(8-10-28)13-20-39(53)50-60-25-29-11-15-31(16-12-29)49-43(54)35(48-26-51)6-5-21-46-44(45)55/h7-13,15-17,19-20,22-23,26,34-35,47H,5-6,14,18,21,24-25H2,1-4H3,(H,48,51)(H,49,54)(H,50,53)(H3,45,46,55)/b20-13+.
What are the key properties of 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide?
5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide has a molecular weight of 822.92 g/mol, XLogP of 4.29, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-formamido-N-[4-[[[(E)-3-[4-[[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)amino]methyl]phenyl]prop-2-enoyl]amino]oxymethyl]phenyl]pentanamide is sourced from PubChem (CID 139375358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).