[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid

C45H54N5O7P — CID 100980312

IUPAC[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C45H54N5O7P/c1-31(2)25-40(49-45(54)57-29-34-19-10-5-11-20-34)44(53)50-41(26-33-17-8-4-9-18-33)58(55,56)30-35(22-14-21-32-15-6-3-7-16-32)43(52)48-39(42(46)51)27-36-28-47-38-24-13-12-23-37(36)38/h3-13,15-20,23-24,28,31,35,39-41,47H,14,21-22,25-27,29-30H2,1-2H3,(H2,46,51)(H,48,52)(H,49,54)(H,50,53)(H,55,56)/t35?,39?,40-,41?/m0/s1
InChIKeyUSKFTGOTTDOUJY-PVNLNNLRSA-N
MW807.93 g/mol
LogP6.62
Rot. Bonds21

About [2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid

[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid (PubChem CID 100980312) has the molecular formula C45H54N5O7P and a molecular weight of 807.93 g/mol. Its IUPAC name is [2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid.

Molecular Properties

Compound Name[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid
PubChem CID100980312
Molecular FormulaC45H54N5O7P
Molecular Weight807.93 g/mol
Exact Mass807.38
IUPAC Name[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C45H54N5O7P/c1-31(2)25-40(49-45(54)57-29-34-19-10-5-11-20-34)44(53)50-41(26-33-17-8-4-9-18-33)58(55,56)30-35(22-14-21-32-15-6-3-7-16-32)43(52)48-39(42(46)51)27-36-28-47-38-24-13-12-23-37(36)38/h3-13,15-20,23-24,28,31,35,39-41,47H,14,21-22,25-27,29-30H2,1-2H3,(H2,46,51)(H,48,52)(H,49,54)(H,50,53)(H,55,56)/t35?,39?,40-,41?/m0/s1
InChIKeyUSKFTGOTTDOUJY-PVNLNNLRSA-N
XLogP6.62
TPSA192.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.93
LogP ≤ 56.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 102376689
[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid
CID 102223331
[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 10747418
(2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 102072707
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 21074407
benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715
[(2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(3-naphthalen-2-yl-1,2-oxazol-5-yl)methyl]-3-oxopropyl]-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 23230147
(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
CID 44576247
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
[2-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-phenyl-1-(thiophene-2-carbonylamino)ethyl]phosphinic acid
CID 11643174
benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18658486

Frequently Asked Questions

What is the IUPAC name of [2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid?
The IUPAC name of [2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid (CID 100980312) is [2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid.
What is the SMILES notation for [2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid?
The canonical SMILES for [2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of [2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid?
The InChIKey is USKFTGOTTDOUJY-PVNLNNLRSA-N. The full InChI is InChI=1S/C45H54N5O7P/c1-31(2)25-40(49-45(54)57-29-34-19-10-5-11-20-34)44(53)50-41(26-33-17-8-4-9-18-33)58(55,56)30-35(22-14-21-32-15-6-3-7-16-32)43(52)48-39(42(46)51)27-36-28-47-38-24-13-12-23-37(36)38/h3-13,15-20,23-24,28,31,35,39-41,47H,14,21-22,25-27,29-30H2,1-2H3,(H2,46,51)(H,48,52)(H,49,54)(H,50,53)(H,55,56)/t35?,39?,40-,41?/m0/s1.
What are the key properties of [2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid?
[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid has a molecular weight of 807.93 g/mol, XLogP of 6.62, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid is sourced from PubChem (CID 100980312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).