(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C23H33N5O10 — CID 74627718

IUPAC(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)NCCOc1ccccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H33N5O10/c1-14(29)24-12-13-38-18-8-3-2-6-15(18)26-22(36)25-11-5-4-7-16(20(32)33)27-23(37)28-17(21(34)35)9-10-19(30)31/h2-3,6,8,16-17H,4-5,7,9-13H2,1H3,(H,24,29)(H,30,31)(H,32,33)(H,34,35)(H2,25,26,36)(H2,27,28,37)/t16-,17-/m0/s1
InChIKeyCRUKQOKBAZCGKG-IRXDYDNUSA-N
MW539.54 g/mol
LogP0.56
Rot. Bonds17

About (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 74627718) has the molecular formula C23H33N5O10 and a molecular weight of 539.54 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID74627718
Molecular FormulaC23H33N5O10
Molecular Weight539.54 g/mol
Exact Mass539.22
IUPAC Name(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)NCCOc1ccccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H33N5O10/c1-14(29)24-12-13-38-18-8-3-2-6-15(18)26-22(36)25-11-5-4-7-16(20(32)33)27-23(37)28-17(21(34)35)9-10-19(30)31/h2-3,6,8,16-17H,4-5,7,9-13H2,1H3,(H,24,29)(H,30,31)(H,32,33)(H,34,35)(H2,25,26,36)(H2,27,28,37)/t16-,17-/m0/s1
InChIKeyCRUKQOKBAZCGKG-IRXDYDNUSA-N
XLogP0.56
TPSA232.49 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 50.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 74627718) is (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=O)NCCOc1ccccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is CRUKQOKBAZCGKG-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H33N5O10/c1-14(29)24-12-13-38-18-8-3-2-6-15(18)26-22(36)25-11-5-4-7-16(20(32)33)27-23(37)28-17(21(34)35)9-10-19(30)31/h2-3,6,8,16-17H,4-5,7,9-13H2,1H3,(H,24,29)(H,30,31)(H,32,33)(H,34,35)(H2,25,26,36)(H2,27,28,37)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 539.54 g/mol, XLogP of 0.56, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 74627718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).