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

C34H36N5O7P — CID 10723348

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(C(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C34H36N5O7P/c1-23(37-31(40)24(2)38-34(42)44-22-25-12-6-3-7-13-25)32(41)39-33(27-20-18-26(19-21-27)30(35)36)47(43,45-28-14-8-4-9-15-28)46-29-16-10-5-11-17-29/h3-21,23-24,33H,22H2,1-2H3,(H3,35,36)(H,37,40)(H,38,42)(H,39,41)/t23-,24-,33?/m0/s1
InChIKeyQUJBCVPLCYEHOW-GTGXVGCHSA-N
MW657.66 g/mol
LogP5.26
Rot. Bonds14

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

benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10723348) has the molecular formula C34H36N5O7P and a molecular weight of 657.66 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10723348
Molecular FormulaC34H36N5O7P
Molecular Weight657.66 g/mol
Exact Mass657.24
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(C(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C34H36N5O7P/c1-23(37-31(40)24(2)38-34(42)44-22-25-12-6-3-7-13-25)32(41)39-33(27-20-18-26(19-21-27)30(35)36)47(43,45-28-14-8-4-9-15-28)46-29-16-10-5-11-17-29/h3-21,23-24,33H,22H2,1-2H3,(H3,35,36)(H,37,40)(H,38,42)(H,39,41)/t23-,24-,33?/m0/s1
InChIKeyQUJBCVPLCYEHOW-GTGXVGCHSA-N
XLogP5.26
TPSA181.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.66
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10604291
benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
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benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 161267143
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
benzyl N-[(2S)-1-[(1-diphenoxyphosphoryl-2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
CID 11135290
methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate
CID 155519810
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10723348) is benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is [H]/N=C(\N)c1ccc(C(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QUJBCVPLCYEHOW-GTGXVGCHSA-N. The full InChI is InChI=1S/C34H36N5O7P/c1-23(37-31(40)24(2)38-34(42)44-22-25-12-6-3-7-13-25)32(41)39-33(27-20-18-26(19-21-27)30(35)36)47(43,45-28-14-8-4-9-15-28)46-29-16-10-5-11-17-29/h3-21,23-24,33H,22H2,1-2H3,(H3,35,36)(H,37,40)(H,38,42)(H,39,41)/t23-,24-,33?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 657.66 g/mol, XLogP of 5.26, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10723348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).