pyridin-3-ylmethyl N-[[4-[(3-amino-6-phenyl-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

C57H52N10O8 — CID 141231339

About pyridin-3-ylmethyl N-[[4-[(3-amino-6-phenyl-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-[(3-amino-6-phenyl-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 141231339) has the molecular formula C57H52N10O8 and a molecular weight of 1005.11 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(3-amino-6-phenyl-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 Name: pyridin-3-ylmethyl N-[[4-[(3-amino-6-phenyl-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: 141231339
• Molecular Formula: C57H52N10O8
• Molecular Weight: 1005.11 g/mol
• Exact Mass: 1004.40
• IUPAC Name: pyridin-3-ylmethyl N-[[4-[(3-amino-6-phenyl-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
• SMILES: CC(C)(C)OC(=O)N(c1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)N(Cc1ccc(C(=O)Nc2nc(-c3ccccc3)ccc2N)cc1)C(=O)OCc1cccnc1
• InChI: InChI=1S/C57H52N10O8/c1-57(2,3)75-56(72)67(49-29-28-48(43-16-8-5-9-17-43)63-51(49)65-53(69)44-22-18-38(19-23-44)34-61-54(70)73-36-40-12-10-30-59-32-40)66(55(71)74-37-41-13-11-31-60-33-41)35-39-20-24-45(25-21-39)52(68)64-50-46(58)26-27-47(62-50)42-14-6-4-7-15-42/h4-33H,34-37,58H2,1-3H3,(H,61,70)(H,62,64,68)(H,63,65,69)
• InChIKey: KJBIBMUHKBDKDE-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 233.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.11
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(3-amino-6-phenyl-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-[(3-amino-6-phenyl-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 141231339) is pyridin-3-ylmethyl N-[[4-[(3-amino-6-phenyl-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-[(3-amino-6-phenyl-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-[(3-amino-6-phenyl-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)N(c1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1)N(Cc1ccc(C(=O)Nc2nc(-c3ccccc3)ccc2N)cc1)C(=O)OCc1cccnc1.

What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(3-amino-6-phenyl-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 KJBIBMUHKBDKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N10O8/c1-57(2,3)75-56(72)67(49-29-28-48(43-16-8-5-9-17-43)63-51(49)65-53(69)44-22-18-38(19-23-44)34-61-54(70)73-36-40-12-10-30-59-32-40)66(55(71)74-37-41-13-11-31-60-33-41)35-39-20-24-45(25-21-39)52(68)64-50-46(58)26-27-47(62-50)42-14-6-4-7-15-42/h4-33H,34-37,58H2,1-3H3,(H,61,70)(H,62,64,68)(H,63,65,69).

What are the key properties of pyridin-3-ylmethyl N-[[4-[(3-amino-6-phenyl-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-[(3-amino-6-phenyl-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 1005.11 g/mol, XLogP of 10.61, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl N-[[4-[(3-amino-6-phenyl-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 141231339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).