tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

C29H42N6O3 — CID 159298366

About tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (PubChem CID 159298366) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
• PubChem CID: 159298366
• Molecular Formula: C29H42N6O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.33
• IUPAC Name: tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N)nc(N4CC[C@](C)(NC(=O)OC(C)(C)C)C4)c3)c2)C1
• InChI: InChI=1S/C29H42N6O3/c1-7-20-10-12-34(17-20)26(36)31-22-9-8-19(2)23(16-22)21-14-24(30)32-25(15-21)35-13-11-29(6,18-35)33-27(37)38-28(3,4)5/h8-9,14-16,20H,7,10-13,17-18H2,1-6H3,(H2,30,32)(H,31,36)(H,33,37)/t20-,29+/m1/s1
• InChIKey: RHABXCSBGTWWRJ-OLILMLBXSA-N
• XLogP: 5.40
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (CID 159298366) is tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N)nc(N4CC[C@](C)(NC(=O)OC(C)(C)C)C4)c3)c2)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?

The InChIKey is RHABXCSBGTWWRJ-OLILMLBXSA-N. The full InChI is InChI=1S/C29H42N6O3/c1-7-20-10-12-34(17-20)26(36)31-22-9-8-19(2)23(16-22)21-14-24(30)32-25(15-21)35-13-11-29(6,18-35)33-27(37)38-28(3,4)5/h8-9,14-16,20H,7,10-13,17-18H2,1-6H3,(H2,30,32)(H,31,36)(H,33,37)/t20-,29+/m1/s1.

What are the key properties of tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate has a molecular weight of 522.69 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[6-amino-4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 159298366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).