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

C63H89N9O14 — CID 134545072

IUPACN'-[[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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCCCC(=O)NOCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3CCC(C(=O)NC4CCCCCCCC4)CC3)C(C)C)cc1)CC2
InChIInChI=1S/C63H89N9O14/c1-39(2)57(70-53(75)29-30-55(77)72-34-31-41(32-35-72)60(78)66-43-16-11-9-7-8-10-12-17-43)62(80)69-48(18-15-33-65-63(64)81)61(79)67-44-24-21-40(22-25-44)38-86-71-54(76)20-14-13-19-52(74)68-47-27-23-42-36-51(83-4)58(84-5)59(85-6)56(42)45-26-28-50(82-3)49(73)37-46(45)47/h21-22,24-26,28,36-37,39,41,43,47-48,57H,7-20,23,27,29-35,38H2,1-6H3,(H,66,78)(H,67,79)(H,68,74)(H,69,80)(H,70,75)(H,71,76)(H3,64,65,81)/t47?,48-,57-/m0/s1
InChIKeyRDHFSEBCKKDTKA-OFLFGIQMSA-N
MW1196.45 g/mol
LogP6.31
Rot. Bonds28

About 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

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 (PubChem CID 134545072) has the molecular formula C63H89N9O14 and a molecular weight of 1196.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[[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
PubChem CID134545072
Molecular FormulaC63H89N9O14
Molecular Weight1196.45 g/mol
Exact Mass1195.65
IUPAC NameN'-[[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
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCCCC(=O)NOCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3CCC(C(=O)NC4CCCCCCCC4)CC3)C(C)C)cc1)CC2
InChIInChI=1S/C63H89N9O14/c1-39(2)57(70-53(75)29-30-55(77)72-34-31-41(32-35-72)60(78)66-43-16-11-9-7-8-10-12-17-43)62(80)69-48(18-15-33-65-63(64)81)61(79)67-44-24-21-40(22-25-44)38-86-71-54(76)20-14-13-19-52(74)68-47-27-23-42-36-51(83-4)58(84-5)59(85-6)56(42)45-26-28-50(82-3)49(73)37-46(45)47/h21-22,24-26,28,36-37,39,41,43,47-48,57H,7-20,23,27,29-35,38H2,1-6H3,(H,66,78)(H,67,79)(H,68,74)(H,69,80)(H,70,75)(H,71,76)(H3,64,65,81)/t47?,48-,57-/m0/s1
InChIKeyRDHFSEBCKKDTKA-OFLFGIQMSA-N
XLogP6.31
TPSA313.25 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001196.45
LogP ≤ 56.31
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 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 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
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
[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-[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
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
CID 71660263
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 138650332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)CCCCC(=O)NOCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N3CCC(C(=O)NC4CCCCCCCC4)CC3)C(C)C)cc1)CC2.
What is the InChIKey of 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?
The InChIKey is RDHFSEBCKKDTKA-OFLFGIQMSA-N. The full InChI is InChI=1S/C63H89N9O14/c1-39(2)57(70-53(75)29-30-55(77)72-34-31-41(32-35-72)60(78)66-43-16-11-9-7-8-10-12-17-43)62(80)69-48(18-15-33-65-63(64)81)61(79)67-44-24-21-40(22-25-44)38-86-71-54(76)20-14-13-19-52(74)68-47-27-23-42-36-51(83-4)58(84-5)59(85-6)56(42)45-26-28-50(82-3)49(73)37-46(45)47/h21-22,24-26,28,36-37,39,41,43,47-48,57H,7-20,23,27,29-35,38H2,1-6H3,(H,66,78)(H,67,79)(H,68,74)(H,69,80)(H,70,75)(H,71,76)(H3,64,65,81)/t47?,48-,57-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1196.45 g/mol, XLogP of 6.31, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134545072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).