benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C55H56N8O11 — CID 88911670

IUPACbenzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC[C@H](Cc1ccccc1)N=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C55H56N8O11/c1-38(48(65)56-33-45(31-39-17-7-2-8-18-39)58-50(60-52(67)71-34-41-19-9-3-10-20-41)61-53(68)72-35-42-21-11-4-12-22-42)57-49(66)47(32-40-27-29-46(64)30-28-40)59-51(62-54(69)73-36-43-23-13-5-14-24-43)63-55(70)74-37-44-25-15-6-16-26-44/h2-30,38,45,47,64H,31-37H2,1H3,(H,56,65)(H,57,66)(H2,58,60,61,67,68)(H2,59,62,63,69,70)/t38-,45+,47+/m1/s1
InChIKeyKXQNYGITFJJAKG-KYOJLTRMSA-N
MW1005.10 g/mol
LogP6.95
Rot. Bonds19

About benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 88911670) has the molecular formula C55H56N8O11 and a molecular weight of 1005.10 g/mol. Its IUPAC name is benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
PubChem CID88911670
Molecular FormulaC55H56N8O11
Molecular Weight1005.10 g/mol
Exact Mass1004.41
IUPAC Namebenzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC[C@H](Cc1ccccc1)N=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C55H56N8O11/c1-38(48(65)56-33-45(31-39-17-7-2-8-18-39)58-50(60-52(67)71-34-41-19-9-3-10-20-41)61-53(68)72-35-42-21-11-4-12-22-42)57-49(66)47(32-40-27-29-46(64)30-28-40)59-51(62-54(69)73-36-43-23-13-5-14-24-43)63-55(70)74-37-44-25-15-6-16-26-44/h2-30,38,45,47,64H,31-37H2,1H3,(H,56,65)(H,57,66)(H2,58,60,61,67,68)(H2,59,62,63,69,70)/t38-,45+,47+/m1/s1
InChIKeyKXQNYGITFJJAKG-KYOJLTRMSA-N
XLogP6.95
TPSA256.47 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.10
LogP ≤ 56.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate with MolForge

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Related Compounds

(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid
CID 15342318
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
(2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 71818902
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 39958717
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 70568931
hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
CID 57082591
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 88911670) is benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC[C@H](Cc1ccccc1)N=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is KXQNYGITFJJAKG-KYOJLTRMSA-N. The full InChI is InChI=1S/C55H56N8O11/c1-38(48(65)56-33-45(31-39-17-7-2-8-18-39)58-50(60-52(67)71-34-41-19-9-3-10-20-41)61-53(68)72-35-42-21-11-4-12-22-42)57-49(66)47(32-40-27-29-46(64)30-28-40)59-51(62-54(69)73-36-43-23-13-5-14-24-43)63-55(70)74-37-44-25-15-6-16-26-44/h2-30,38,45,47,64H,31-37H2,1H3,(H,56,65)(H,57,66)(H2,58,60,61,67,68)(H2,59,62,63,69,70)/t38-,45+,47+/m1/s1.
What are the key properties of benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 1005.10 g/mol, XLogP of 6.95, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-[(2S)-1-[[(2R)-2-[[(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropan-2-yl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 88911670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).