benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

C75H77N9O14 — CID 22835175

IUPACbenzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
SMILESCN(CCC(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C75H77N9O14/c1-84(45-43-66(85)94-49-57-28-13-4-14-29-57)69(88)65(47-54-24-9-2-10-25-54)78-67(86)63(38-23-44-76-70(80-72(89)95-50-58-30-15-5-16-31-58)81-73(90)96-51-59-32-17-6-18-33-59)77-68(87)64(46-55-39-41-62(42-40-55)93-48-56-26-11-3-12-27-56)79-71(82-74(91)97-52-60-34-19-7-20-35-60)83-75(92)98-53-61-36-21-8-22-37-61/h2-22,24-37,39-42,63-65H,23,38,43-53H2,1H3,(H,77,87)(H,78,86)(H2,76,80,81,89,90)(H2,79,82,83,91,92)/t63-,64+,65+/m1/s1
InChIKeyISVZKDJZCOUVQB-CTFDGJGLSA-N
MW1328.49 g/mol
LogP10.18
Rot. Bonds30

About benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (PubChem CID 22835175) has the molecular formula C75H77N9O14 and a molecular weight of 1328.49 g/mol. Its IUPAC name is benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
PubChem CID22835175
Molecular FormulaC75H77N9O14
Molecular Weight1328.49 g/mol
Exact Mass1327.56
IUPAC Namebenzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
SMILESCN(CCC(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C75H77N9O14/c1-84(45-43-66(85)94-49-57-28-13-4-14-29-57)69(88)65(47-54-24-9-2-10-25-54)78-67(86)63(38-23-44-76-70(80-72(89)95-50-58-30-15-5-16-31-58)81-73(90)96-51-59-32-17-6-18-33-59)77-68(87)64(46-55-39-41-62(42-40-55)93-48-56-26-11-3-12-27-56)79-71(82-74(91)97-52-60-34-19-7-20-35-60)83-75(92)98-53-61-36-21-8-22-37-61/h2-22,24-37,39-42,63-65H,23,38,43-53H2,1H3,(H,77,87)(H,78,86)(H2,76,80,81,89,90)(H2,79,82,83,91,92)/t63-,64+,65+/m1/s1
InChIKeyISVZKDJZCOUVQB-CTFDGJGLSA-N
XLogP10.18
TPSA292.08 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001328.49
LogP ≤ 510.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate with MolForge

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Related Compounds

(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22835202
benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 25092307
benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 11814875
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
methyl (2S)-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 139915457
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 23584257
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 7073166
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?
The IUPAC name of benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (CID 22835175) is benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.
What is the SMILES notation for benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?
The canonical SMILES for benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is CN(CCC(=O)OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?
The InChIKey is ISVZKDJZCOUVQB-CTFDGJGLSA-N. The full InChI is InChI=1S/C75H77N9O14/c1-84(45-43-66(85)94-49-57-28-13-4-14-29-57)69(88)65(47-54-24-9-2-10-25-54)78-67(86)63(38-23-44-76-70(80-72(89)95-50-58-30-15-5-16-31-58)81-73(90)96-51-59-32-17-6-18-33-59)77-68(87)64(46-55-39-41-62(42-40-55)93-48-56-26-11-3-12-27-56)79-71(82-74(91)97-52-60-34-19-7-20-35-60)83-75(92)98-53-61-36-21-8-22-37-61/h2-22,24-37,39-42,63-65H,23,38,43-53H2,1H3,(H,77,87)(H,78,86)(H2,76,80,81,89,90)(H2,79,82,83,91,92)/t63-,64+,65+/m1/s1.
What are the key properties of benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?
benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate has a molecular weight of 1328.49 g/mol, XLogP of 10.18, 30 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2S)-2-[[(2R)-5-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-2-[[(2S)-2-[[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 22835175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).