[2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

C39H43N4O6P — CID 10580533

IUPAC[2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31?,35-,36?/m1/s1
InChIKeyYQEMFOGNUTYMTJ-BUAFSUBRSA-N
MW694.77 g/mol
LogP6.09
Rot. Bonds17

About [2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid

[2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (PubChem CID 10580533) has the molecular formula C39H43N4O6P and a molecular weight of 694.77 g/mol. Its IUPAC name is [2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.

Molecular Properties

Compound Name[2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
PubChem CID10580533
Molecular FormulaC39H43N4O6P
Molecular Weight694.77 g/mol
Exact Mass694.29
IUPAC Name[2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
SMILESNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31?,35-,36?/m1/s1
InChIKeyYQEMFOGNUTYMTJ-BUAFSUBRSA-N
XLogP6.09
TPSA163.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 56.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The IUPAC name of [2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid (CID 10580533) is [2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid.
What is the SMILES notation for [2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The canonical SMILES for [2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
The InChIKey is YQEMFOGNUTYMTJ-BUAFSUBRSA-N. The full InChI is InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31?,35-,36?/m1/s1.
What are the key properties of [2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid?
[2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid has a molecular weight of 694.77 g/mol, XLogP of 6.09, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid is sourced from PubChem (CID 10580533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).