benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C33H35N4O6P — CID 10604291

IUPACbenzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(C(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C33H35N4O6P/c1-23(2)29(36-33(39)41-22-24-12-6-3-7-13-24)31(38)37-32(26-20-18-25(19-21-26)30(34)35)44(40,42-27-14-8-4-9-15-27)43-28-16-10-5-11-17-28/h3-21,23,29,32H,22H2,1-2H3,(H3,34,35)(H,36,39)(H,37,38)/t29-,32?/m0/s1
InChIKeySTFUWKPSBLWGRE-QGFKTNLFSA-N
MW614.64 g/mol
LogP6.39
Rot. Bonds13

About benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10604291) has the molecular formula C33H35N4O6P and a molecular weight of 614.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10604291
Molecular FormulaC33H35N4O6P
Molecular Weight614.64 g/mol
Exact Mass614.23
IUPAC Namebenzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(C(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C33H35N4O6P/c1-23(2)29(36-33(39)41-22-24-12-6-3-7-13-24)31(38)37-32(26-20-18-25(19-21-26)30(34)35)44(40,42-27-14-8-4-9-15-27)43-28-16-10-5-11-17-28/h3-21,23,29,32H,22H2,1-2H3,(H3,34,35)(H,36,39)(H,37,38)/t29-,32?/m0/s1
InChIKeySTFUWKPSBLWGRE-QGFKTNLFSA-N
XLogP6.39
TPSA152.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10723348
benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 11548492
benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 161267143
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate
CID 155519810
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate
CID 169191617

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10604291) is benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is [H]/N=C(\N)c1ccc(C(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is STFUWKPSBLWGRE-QGFKTNLFSA-N. The full InChI is InChI=1S/C33H35N4O6P/c1-23(2)29(36-33(39)41-22-24-12-6-3-7-13-24)31(38)37-32(26-20-18-25(19-21-26)30(34)35)44(40,42-27-14-8-4-9-15-27)43-28-16-10-5-11-17-28/h3-21,23,29,32H,22H2,1-2H3,(H3,34,35)(H,36,39)(H,37,38)/t29-,32?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 614.64 g/mol, XLogP of 6.39, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10604291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).