4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid

C40H67N5O9 — CID 118071018

IUPAC4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
SMILESCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)N(C)C)N(C)C
InChIInChI=1S/C40H67N5O9/c1-30(46)34(44(2)3)18-13-16-28-42-38(49)35(45(4)5)19-14-15-27-41-36(47)26-25-33(40(52)53)43-37(48)20-12-10-8-6-7-9-11-17-29-54-32-23-21-31(22-24-32)39(50)51/h21-24,33-35H,6-20,25-29H2,1-5H3,(H,41,47)(H,42,49)(H,43,48)(H,50,51)(H,52,53)/t33-,34-,35-/m0/s1
InChIKeyIRVWZHAFKPKQMH-IMKBVMFZSA-N
MW762.00 g/mol
LogP4.65
Rot. Bonds32

About 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid

4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid (PubChem CID 118071018) has the molecular formula C40H67N5O9 and a molecular weight of 762.00 g/mol. Its IUPAC name is 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid.

Molecular Properties

Compound Name4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
PubChem CID118071018
Molecular FormulaC40H67N5O9
Molecular Weight762.00 g/mol
Exact Mass761.49
IUPAC Name4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
SMILESCC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)N(C)C)N(C)C
InChIInChI=1S/C40H67N5O9/c1-30(46)34(44(2)3)18-13-16-28-42-38(49)35(45(4)5)19-14-15-27-41-36(47)26-25-33(40(52)53)43-37(48)20-12-10-8-6-7-9-11-17-29-54-32-23-21-31(22-24-32)39(50)51/h21-24,33-35H,6-20,25-29H2,1-5H3,(H,41,47)(H,42,49)(H,43,48)(H,50,51)(H,52,53)/t33-,34-,35-/m0/s1
InChIKeyIRVWZHAFKPKQMH-IMKBVMFZSA-N
XLogP4.65
TPSA194.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.00
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 90086706
4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid
CID 71287684
4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 118011473
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135386277
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135385015
4-[10-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 145421411
4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid
CID 130250639
4-[12-[[4-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 87684764
4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid
CID 161261014
4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid
CID 158397518
4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid
CID 130250617
4-[11-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-[[(2S)-1-amino-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
CID 130250273

Frequently Asked Questions

What is the IUPAC name of 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?
The IUPAC name of 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid (CID 118071018) is 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid.
What is the SMILES notation for 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?
The canonical SMILES for 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid is CC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)N(C)C)N(C)C.
What is the InChIKey of 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?
The InChIKey is IRVWZHAFKPKQMH-IMKBVMFZSA-N. The full InChI is InChI=1S/C40H67N5O9/c1-30(46)34(44(2)3)18-13-16-28-42-38(49)35(45(4)5)19-14-15-27-41-36(47)26-25-33(40(52)53)43-37(48)20-12-10-8-6-7-9-11-17-29-54-32-23-21-31(22-24-32)39(50)51/h21-24,33-35H,6-20,25-29H2,1-5H3,(H,41,47)(H,42,49)(H,43,48)(H,50,51)(H,52,53)/t33-,34-,35-/m0/s1.
What are the key properties of 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid?
4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid has a molecular weight of 762.00 g/mol, XLogP of 4.65, 32 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid is sourced from PubChem (CID 118071018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).