(4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid

C38H62N4O9 — CID 159366007

IUPAC(4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCCC(CC(C)(C)CCCC(CC(C)(C)C)C(=O)NCc1ccc(O)cc1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O
InChIInChI=1S/C38H62N4O9/c1-8-27(33(47)39-21-10-9-13-31(35(49)50)42-36(51)41-30(25(2)43)18-19-32(45)46)23-38(6,7)20-11-12-28(22-37(3,4)5)34(48)40-24-26-14-16-29(44)17-15-26/h14-17,27-28,30-31,44H,8-13,18-24H2,1-7H3,(H,39,47)(H,40,48)(H,45,46)(H,49,50)(H2,41,42,51)/t27?,28?,30-,31-/m0/s1
InChIKeyWFYLJPVFIXTYKA-AAFCJBGOSA-N
MW718.93 g/mol
LogP5.53
Rot. Bonds24

About (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid

(4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 159366007) has the molecular formula C38H62N4O9 and a molecular weight of 718.93 g/mol. Its IUPAC name is (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid
PubChem CID159366007
Molecular FormulaC38H62N4O9
Molecular Weight718.93 g/mol
Exact Mass718.45
IUPAC Name(4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCCC(CC(C)(C)CCCC(CC(C)(C)C)C(=O)NCc1ccc(O)cc1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O
InChIInChI=1S/C38H62N4O9/c1-8-27(33(47)39-21-10-9-13-31(35(49)50)42-36(51)41-30(25(2)43)18-19-32(45)46)23-38(6,7)20-11-12-28(22-37(3,4)5)34(48)40-24-26-14-16-29(44)17-15-26/h14-17,27-28,30-31,44H,8-13,18-24H2,1-7H3,(H,39,47)(H,40,48)(H,45,46)(H,49,50)(H2,41,42,51)/t27?,28?,30-,31-/m0/s1
InChIKeyWFYLJPVFIXTYKA-AAFCJBGOSA-N
XLogP5.53
TPSA211.23 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 55.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid with MolForge

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Related Compounds

(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(4S)-8-amino-2,2-dimethyl-3-oxooctan-4-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167097596
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167097617
(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 24953446
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19952114
(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
CID 59775612
4-[[5-[(4-bromophenyl)methyl-[5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid
CID 167683886
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The IUPAC name of (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid (CID 159366007) is (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid.
What is the SMILES notation for (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The canonical SMILES for (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid is CCC(CC(C)(C)CCCC(CC(C)(C)C)C(=O)NCc1ccc(O)cc1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O.
What is the InChIKey of (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The InChIKey is WFYLJPVFIXTYKA-AAFCJBGOSA-N. The full InChI is InChI=1S/C38H62N4O9/c1-8-27(33(47)39-21-10-9-13-31(35(49)50)42-36(51)41-30(25(2)43)18-19-32(45)46)23-38(6,7)20-11-12-28(22-37(3,4)5)34(48)40-24-26-14-16-29(44)17-15-26/h14-17,27-28,30-31,44H,8-13,18-24H2,1-7H3,(H,39,47)(H,40,48)(H,45,46)(H,49,50)(H2,41,42,51)/t27?,28?,30-,31-/m0/s1.
What are the key properties of (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
(4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 718.93 g/mol, XLogP of 5.53, 24 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(1S)-1-carboxy-5-[[2-ethyl-8-[(4-hydroxyphenyl)methylcarbamoyl]-4,4,10,10-tetramethylundecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 159366007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).