heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid

C26H40IN2O8P — CID 88665599

IUPACheptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid
SMILESCCCCCCCP(=O)(O)OC(I)(CCCCNC(=O)OCc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C26H40IN2O8P/c1-2-3-4-5-11-19-38(33,34)37-26(27,24(31)36-23(30)22-15-12-18-28-22)16-9-10-17-29-25(32)35-20-21-13-7-6-8-14-21/h6-8,13-14,22,28H,2-5,9-12,15-20H2,1H3,(H,29,32)(H,33,34)/t22-,26?/m0/s1
InChIKeyOEFFTQUKWJZDDQ-CHQVSRGASA-N
MW666.49 g/mol
LogP5.21
Rot. Bonds17

About heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid

heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid (PubChem CID 88665599) has the molecular formula C26H40IN2O8P and a molecular weight of 666.49 g/mol. Its IUPAC name is heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid.

Molecular Properties

Compound Nameheptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid
PubChem CID88665599
Molecular FormulaC26H40IN2O8P
Molecular Weight666.49 g/mol
Exact Mass666.16
IUPAC Nameheptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid
SMILESCCCCCCCP(=O)(O)OC(I)(CCCCNC(=O)OCc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C26H40IN2O8P/c1-2-3-4-5-11-19-38(33,34)37-26(27,24(31)36-23(30)22-15-12-18-28-22)16-9-10-17-29-25(32)35-20-21-13-7-6-8-14-21/h6-8,13-14,22,28H,2-5,9-12,15-20H2,1H3,(H,29,32)(H,33,34)/t22-,26?/m0/s1
InChIKeyOEFFTQUKWJZDDQ-CHQVSRGASA-N
XLogP5.21
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.49
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 19090857
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium
CID 88617888
oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium
CID 88617889
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate
CID 152646793
[ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid
CID 88694251
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762

Frequently Asked Questions

What is the IUPAC name of heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid?
The IUPAC name of heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid (CID 88665599) is heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid.
What is the SMILES notation for heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid?
The canonical SMILES for heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid is CCCCCCCP(=O)(O)OC(I)(CCCCNC(=O)OCc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid?
The InChIKey is OEFFTQUKWJZDDQ-CHQVSRGASA-N. The full InChI is InChI=1S/C26H40IN2O8P/c1-2-3-4-5-11-19-38(33,34)37-26(27,24(31)36-23(30)22-15-12-18-28-22)16-9-10-17-29-25(32)35-20-21-13-7-6-8-14-21/h6-8,13-14,22,28H,2-5,9-12,15-20H2,1H3,(H,29,32)(H,33,34)/t22-,26?/m0/s1.
What are the key properties of heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid?
heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid has a molecular weight of 666.49 g/mol, XLogP of 5.21, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid is sourced from PubChem (CID 88665599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).