pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate

C56H55ClN10O10 — CID 141231337

IUPACpyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)nc1NC(=O)c1ccc(CN(C(=O)OCc2cccnc2)N(C(=O)OC(C)(C)C)c2ccc(-c3ccccc3)nc2NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)cc1
InChIInChI=1S/C56H55ClN10O10/c1-55(2,3)76-52(71)62-44-25-27-46(57)63-47(44)64-49(68)42-22-18-37(19-23-42)33-66(53(72)75-35-39-13-11-29-59-31-39)67(54(73)77-56(4,5)6)45-26-24-43(40-14-8-7-9-15-40)61-48(45)65-50(69)41-20-16-36(17-21-41)32-60-51(70)74-34-38-12-10-28-58-30-38/h7-31H,32-35H2,1-6H3,(H,60,70)(H,62,71)(H,61,65,69)(H,63,64,68)
InChIKeyKLXSJKBZKAVYRA-UHFFFAOYSA-N
MW1063.57 g/mol
LogP11.36
Rot. Bonds15

About pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate

pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate (PubChem CID 141231337) has the molecular formula C56H55ClN10O10 and a molecular weight of 1063.57 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate
PubChem CID141231337
Molecular FormulaC56H55ClN10O10
Molecular Weight1063.57 g/mol
Exact Mass1062.38
IUPAC Namepyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)nc1NC(=O)c1ccc(CN(C(=O)OCc2cccnc2)N(C(=O)OC(C)(C)C)c2ccc(-c3ccccc3)nc2NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)cc1
InChIInChI=1S/C56H55ClN10O10/c1-55(2,3)76-52(71)62-44-25-27-46(57)63-47(44)64-49(68)42-22-18-37(19-23-42)33-66(53(72)75-35-39-13-11-29-59-31-39)67(54(73)77-56(4,5)6)45-26-24-43(40-14-8-7-9-15-40)61-48(45)65-50(69)41-20-16-36(17-21-41)32-60-51(70)74-34-38-12-10-28-58-30-38/h7-31H,32-35H2,1-6H3,(H,60,70)(H,62,71)(H,61,65,69)(H,63,64,68)
InChIKeyKLXSJKBZKAVYRA-UHFFFAOYSA-N
XLogP11.36
TPSA245.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.57
LogP ≤ 511.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate with MolForge

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Launch Full Analysis

Related Compounds

Pyridin-3-ylmethyl[(4-{[(3-amino-6-phenylpyridin-2-yl)amino]carbonyl}phenyl)methyl]carbamate
CID 25153096
Pyridin-3-ylmethyl{4-[({3-[(tert-butoxycarbonyl)amino]-6-phenylpyridin-2-yl}amino)carbonyl]benzyl}carbamate
CID 59627858
Pyridin-3-ylmethyl{[4-({[6-chloro-3-({[(1,1-dimethylethyl)oxy]carbonyl}amino)pyridin-2-yl]amino}carbonyl)phenyl]methyl}carbamate
CID 59627859
Pyridin-2-ylmethyl{4-[({3-[(tert-butoxycarbonyl)amino]-6-phenylpyridin-2-yl}amino)carbonyl]benzyl}carbamate
CID 59627872
Tert-butyl 4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66836332
Tert-butyl 4-[4-[4-[[2-(4-methoxycarbonylphenyl)acetyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 67128176
[6-Phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid
CID 68724036
Tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid
CID 68779780
tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate
CID 90781480
tert-butyl N-[6-phenyl-2-[[4-(pyridin-2-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate
CID 91436058
pyridin-3-ylmethyl N-[[4-[[3-(4,4-dimethylpentanoylamino)-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
CID 117646444
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;pyridin-3-ylmethyl N-[[4-[2-(2-methylphenyl)acetyl]phenyl]methyl]carbamate
CID 123743209

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate (CID 141231337) is pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)nc1NC(=O)c1ccc(CN(C(=O)OCc2cccnc2)N(C(=O)OC(C)(C)C)c2ccc(-c3ccccc3)nc2NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate?
The InChIKey is KLXSJKBZKAVYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55ClN10O10/c1-55(2,3)76-52(71)62-44-25-27-46(57)63-47(44)64-49(68)42-22-18-37(19-23-42)33-66(53(72)75-35-39-13-11-29-59-31-39)67(54(73)77-56(4,5)6)45-26-24-43(40-14-8-7-9-15-40)61-48(45)65-50(69)41-20-16-36(17-21-41)32-60-51(70)74-34-38-12-10-28-58-30-38/h7-31H,32-35H2,1-6H3,(H,60,70)(H,62,71)(H,61,65,69)(H,63,64,68).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate?
pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate has a molecular weight of 1063.57 g/mol, XLogP of 11.36, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]amino]carbamate is sourced from PubChem (CID 141231337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).