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

C55H74N8O15 — CID 123661577

IUPAC1-[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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCCCC(=O)NOCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCC(=O)N3CCC(C(=O)O)CC3)C(C)C)cc1)CC2
InChIInChI=1S/C55H74N8O15/c1-32(2)49(61-45(66)14-9-15-47(68)63-27-24-34(25-28-63)54(71)72)53(70)60-40(11-10-26-57-55(56)73)52(69)58-36-19-16-33(17-20-36)31-78-62-46(67)13-8-7-12-44(65)59-39-22-18-35-29-43(75-4)50(76-5)51(77-6)48(35)37-21-23-42(74-3)41(64)30-38(37)39/h16-17,19-21,23,29-30,32,34,39-40,49H,7-15,18,22,24-28,31H2,1-6H3,(H,58,69)(H,59,65)(H,60,70)(H,61,66)(H,62,67)(H,71,72)(H3,56,57,73)
InChIKeyDBVFYQFRTOAWLK-UHFFFAOYSA-N
MW1087.24 g/mol
LogP4.17
Rot. Bonds28

About 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

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 (PubChem CID 123661577) has the molecular formula C55H74N8O15 and a molecular weight of 1087.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123661577
Molecular FormulaC55H74N8O15
Molecular Weight1087.24 g/mol
Exact Mass1086.53
IUPAC Name1-[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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCCCC(=O)NOCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCC(=O)N3CCC(C(=O)O)CC3)C(C)C)cc1)CC2
InChIInChI=1S/C55H74N8O15/c1-32(2)49(61-45(66)14-9-15-47(68)63-27-24-34(25-28-63)54(71)72)53(70)60-40(11-10-26-57-55(56)73)52(69)58-36-19-16-33(17-20-36)31-78-62-46(67)13-8-7-12-44(65)59-39-22-18-35-29-43(75-4)50(76-5)51(77-6)48(35)37-21-23-42(74-3)41(64)30-38(37)39/h16-17,19-21,23,29-30,32,34,39-40,49H,7-15,18,22,24-28,31H2,1-6H3,(H,58,69)(H,59,65)(H,60,70)(H,61,66)(H,62,67)(H,71,72)(H3,56,57,73)
InChIKeyDBVFYQFRTOAWLK-UHFFFAOYSA-N
XLogP4.17
TPSA321.45 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.24
LogP ≤ 54.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
1-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoyl]piperidine-4-carboxylic acid
CID 163093963
1-[6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 110206737
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
CID 71660263
1-[5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[[(2S,4R)-4-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-methyl-5-phenylpentanoyl]amino]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid
CID 118932069
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-methylpiperidin-4-yl)carbamate
CID 139538246
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]piperidine-4-carboxylic acid
CID 163091443
1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 110207849
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 162911947
1-[4-[[1-[[1-[4-(formamidooxymethyl)anilino]-5-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carbothioic S-acid
CID 144831676
methyl 1-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoyl]piperidine-4-carboxylate
CID 110207014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCCCC(=O)NOCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCC(=O)N3CCC(C(=O)O)CC3)C(C)C)cc1)CC2.
What is the InChIKey of 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?
The InChIKey is DBVFYQFRTOAWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N8O15/c1-32(2)49(61-45(66)14-9-15-47(68)63-27-24-34(25-28-63)54(71)72)53(70)60-40(11-10-26-57-55(56)73)52(69)58-36-19-16-33(17-20-36)31-78-62-46(67)13-8-7-12-44(65)59-39-22-18-35-29-43(75-4)50(76-5)51(77-6)48(35)37-21-23-42(74-3)41(64)30-38(37)39/h16-17,19-21,23,29-30,32,34,39-40,49H,7-15,18,22,24-28,31H2,1-6H3,(H,58,69)(H,59,65)(H,60,70)(H,61,66)(H,62,67)(H,71,72)(H3,56,57,73).
What are the key properties of 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?
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 has a molecular weight of 1087.24 g/mol, XLogP of 4.17, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123661577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).