tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate

C31H39N5O6 — CID 90993374

About tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate

tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate (PubChem CID 90993374) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate
• PubChem CID: 90993374
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate
• SMILES: Cc1ncc(CCCNC(=O)OC(C)(C)C)cc1NC(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H39N5O6/c1-22-26(18-25(19-33-22)16-11-17-32-28(37)42-31(2,3)4)34-27(35-29(38)40-20-23-12-7-5-8-13-23)36-30(39)41-21-24-14-9-6-10-15-24/h5-10,12-15,18-19,27,34H,11,16-17,20-21H2,1-4H3,(H,32,37)(H,35,38)(H,36,39)
• InChIKey: GAIHIVJVQYBIGO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 139.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate (CID 90993374) is tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate is Cc1ncc(CCCNC(=O)OC(C)(C)C)cc1NC(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate?

The InChIKey is GAIHIVJVQYBIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-22-26(18-25(19-33-22)16-11-17-32-28(37)42-31(2,3)4)34-27(35-29(38)40-20-23-12-7-5-8-13-23)36-30(39)41-21-24-14-9-6-10-15-24/h5-10,12-15,18-19,27,34H,11,16-17,20-21H2,1-4H3,(H,32,37)(H,35,38)(H,36,39).

What are the key properties of tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate?

tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate has a molecular weight of 577.68 g/mol, XLogP of 5.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[bis(phenylmethoxycarbonylamino)methylamino]-6-methyl-3-pyridinyl]propyl]carbamate is sourced from PubChem (CID 90993374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).