2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid

C33H39N3O8 — CID 87103791

IUPAC2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid
SMILESO=CNC(CCN(CCCCN(CC(=O)O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H39N3O8/c37-26-34-30(42-23-27-12-4-1-5-13-27)18-21-35(32(40)43-24-28-14-6-2-7-15-28)19-10-11-20-36(22-31(38)39)33(41)44-25-29-16-8-3-9-17-29/h1-9,12-17,26,30H,10-11,18-25H2,(H,34,37)(H,38,39)
InChIKeyZDMKSSDKDFFLHC-UHFFFAOYSA-N
MW605.69 g/mol
LogP4.81
Rot. Bonds19

About 2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid

2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid (PubChem CID 87103791) has the molecular formula C33H39N3O8 and a molecular weight of 605.69 g/mol. Its IUPAC name is 2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid
PubChem CID87103791
Molecular FormulaC33H39N3O8
Molecular Weight605.69 g/mol
Exact Mass605.27
IUPAC Name2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid
SMILESO=CNC(CCN(CCCCN(CC(=O)O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H39N3O8/c37-26-34-30(42-23-27-12-4-1-5-13-27)18-21-35(32(40)43-24-28-14-6-2-7-15-28)19-10-11-20-36(22-31(38)39)33(41)44-25-29-16-8-3-9-17-29/h1-9,12-17,26,30H,10-11,18-25H2,(H,34,37)(H,38,39)
InChIKeyZDMKSSDKDFFLHC-UHFFFAOYSA-N
XLogP4.81
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-formamido-3-phenylmethoxypropanoic acid
CID 87105674
2-[2-[2-(methylamino)ethoxy]ethyl-phenylmethoxycarbonylamino]acetic acid
CID 156691230
4-formamido-2-hydroxy-4-phenylmethoxybutanoic acid
CID 57003266
4-(2-formamido-2-phenylmethoxyethyl)benzoic acid
CID 57006197
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid
CID 158297931
2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 67268995
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl N-(2-carbamoyloxyethyl)-N-(3,3-diphenylpropyl)carbamate
CID 59728985
benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate
CID 102016022

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid?
The IUPAC name of 2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid (CID 87103791) is 2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid is O=CNC(CCN(CCCCN(CC(=O)O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid?
The InChIKey is ZDMKSSDKDFFLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O8/c37-26-34-30(42-23-27-12-4-1-5-13-27)18-21-35(32(40)43-24-28-14-6-2-7-15-28)19-10-11-20-36(22-31(38)39)33(41)44-25-29-16-8-3-9-17-29/h1-9,12-17,26,30H,10-11,18-25H2,(H,34,37)(H,38,39).
What are the key properties of 2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid?
2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid has a molecular weight of 605.69 g/mol, XLogP of 4.81, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid is sourced from PubChem (CID 87103791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).