(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

C64H64N8O13 — CID 22835202

IUPAC(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
SMILESO=C(/N=C(/NCCC[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C64H64N8O13/c73-56(67-55(58(75)76)39-45-20-7-1-8-21-45)53(32-19-37-65-59(69-61(77)82-41-48-24-11-3-12-25-48)70-62(78)83-42-49-26-13-4-14-27-49)66-57(74)54(38-46-33-35-52(36-34-46)81-40-47-22-9-2-10-23-47)68-60(71-63(79)84-43-50-28-15-5-16-29-50)72-64(80)85-44-51-30-17-6-18-31-51/h1-18,20-31,33-36,53-55H,19,32,37-44H2,(H,66,74)(H,67,73)(H,75,76)(H2,65,69,70,77,78)(H2,68,71,72,79,80)/t53-,54+,55+/m1/s1
InChIKeyCYCQOKKCHXLTPB-MWYYETEBSA-N
MW1153.26 g/mol
LogP8.67
Rot. Bonds25

About (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

(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 (PubChem CID 22835202) has the molecular formula C64H64N8O13 and a molecular weight of 1153.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22835202
Molecular FormulaC64H64N8O13
Molecular Weight1153.26 g/mol
Exact Mass1152.46
IUPAC Name(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
SMILESO=C(/N=C(/NCCC[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C64H64N8O13/c73-56(67-55(58(75)76)39-45-20-7-1-8-21-45)53(32-19-37-65-59(69-61(77)82-41-48-24-11-3-12-25-48)70-62(78)83-42-49-26-13-4-14-27-49)66-57(74)54(38-46-33-35-52(36-34-46)81-40-47-22-9-2-10-23-47)68-60(71-63(79)84-43-50-28-15-5-16-29-50)72-64(80)85-44-51-30-17-6-18-31-51/h1-18,20-31,33-36,53-55H,19,32,37-44H2,(H,66,74)(H,67,73)(H,75,76)(H2,65,69,70,77,78)(H2,68,71,72,79,80)/t53-,54+,55+/m1/s1
InChIKeyCYCQOKKCHXLTPB-MWYYETEBSA-N
XLogP8.67
TPSA282.77 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.26
LogP ≤ 58.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 (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 with MolForge

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Related Compounds

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
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
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
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
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
(2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 58868939
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-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/N=C(/NCCC[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is CYCQOKKCHXLTPB-MWYYETEBSA-N. The full InChI is InChI=1S/C64H64N8O13/c73-56(67-55(58(75)76)39-45-20-7-1-8-21-45)53(32-19-37-65-59(69-61(77)82-41-48-24-11-3-12-25-48)70-62(78)83-42-49-26-13-4-14-27-49)66-57(74)54(38-46-33-35-52(36-34-46)81-40-47-22-9-2-10-23-47)68-60(71-63(79)84-43-50-28-15-5-16-29-50)72-64(80)85-44-51-30-17-6-18-31-51/h1-18,20-31,33-36,53-55H,19,32,37-44H2,(H,66,74)(H,67,73)(H,75,76)(H2,65,69,70,77,78)(H2,68,71,72,79,80)/t53-,54+,55+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1153.26 g/mol, XLogP of 8.67, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22835202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).