6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid

C26H38N4O9 — CID 70864893

IUPAC6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)O)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H38N4O9/c31-21(27-14-8-2-6-12-24(34)35)17-30(18-22(32)28-15-9-3-7-13-25(36)37)23(33)16-29-26(38)39-19-20-10-4-1-5-11-20/h1,4-5,10-11H,2-3,6-9,12-19H2,(H,27,31)(H,28,32)(H,29,38)(H,34,35)(H,36,37)
InChIKeyCAPRSWORBQSQCS-UHFFFAOYSA-N
MW550.61 g/mol
LogP1.26
Rot. Bonds20

About 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid

6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid (PubChem CID 70864893) has the molecular formula C26H38N4O9 and a molecular weight of 550.61 g/mol. Its IUPAC name is 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
PubChem CID70864893
Molecular FormulaC26H38N4O9
Molecular Weight550.61 g/mol
Exact Mass550.26
IUPAC Name6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)O)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H38N4O9/c31-21(27-14-8-2-6-12-24(34)35)17-30(18-22(32)28-15-9-3-7-13-25(36)37)23(33)16-29-26(38)39-19-20-10-4-1-5-11-20/h1,4-5,10-11H,2-3,6-9,12-19H2,(H,27,31)(H,28,32)(H,29,38)(H,34,35)(H,36,37)
InChIKeyCAPRSWORBQSQCS-UHFFFAOYSA-N
XLogP1.26
TPSA191.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid
CID 53497079
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
CID 67831339
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid (CID 70864893) is 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)O)C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid?
The InChIKey is CAPRSWORBQSQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O9/c31-21(27-14-8-2-6-12-24(34)35)17-30(18-22(32)28-15-9-3-7-13-25(36)37)23(33)16-29-26(38)39-19-20-10-4-1-5-11-20/h1,4-5,10-11H,2-3,6-9,12-19H2,(H,27,31)(H,28,32)(H,29,38)(H,34,35)(H,36,37).
What are the key properties of 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid?
6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 550.61 g/mol, XLogP of 1.26, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 70864893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).