(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid

C21H29N3O7 — CID 163560118

IUPAC(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C21H29N3O7/c1-13-6-8-15(9-7-13)19(28)22-12-4-3-5-17(20(29)30)24-21(31)23-16(14(2)25)10-11-18(26)27/h6-9,16-17H,3-5,10-12H2,1-2H3,(H,22,28)(H,26,27)(H,29,30)(H2,23,24,31)/t16-,17-/m0/s1
InChIKeyFQNHMMQDUWOLNU-IRXDYDNUSA-N
MW435.48 g/mol
LogP1.47
Rot. Bonds13

About (4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid

(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 163560118) has the molecular formula C21H29N3O7 and a molecular weight of 435.48 g/mol. Its IUPAC name is (4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
PubChem CID163560118
Molecular FormulaC21H29N3O7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Name(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C21H29N3O7/c1-13-6-8-15(9-7-13)19(28)22-12-4-3-5-17(20(29)30)24-21(31)23-16(14(2)25)10-11-18(26)27/h6-9,16-17H,3-5,10-12H2,1-2H3,(H,22,28)(H,26,27)(H,29,30)(H2,23,24,31)/t16-,17-/m0/s1
InChIKeyFQNHMMQDUWOLNU-IRXDYDNUSA-N
XLogP1.47
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
CID 145069158
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075
N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide
CID 90951618
CID 90695532
CID 90695532
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[[5-[[2-(acetyloxymethyl)-5-methylbenzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171843535
2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 130459847
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The IUPAC name of (4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid (CID 163560118) is (4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid.
What is the SMILES notation for (4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The canonical SMILES for (4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid is CC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The InChIKey is FQNHMMQDUWOLNU-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29N3O7/c1-13-6-8-15(9-7-13)19(28)22-12-4-3-5-17(20(29)30)24-21(31)23-16(14(2)25)10-11-18(26)27/h6-9,16-17H,3-5,10-12H2,1-2H3,(H,22,28)(H,26,27)(H,29,30)(H2,23,24,31)/t16-,17-/m0/s1.
What are the key properties of (4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 435.48 g/mol, XLogP of 1.47, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 163560118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).