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

C33H48N6O4 — CID 157299416

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

tert-butyl N-[(3S)-1-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (PubChem CID 157299416) has the molecular formula C33H48N6O4 and a molecular weight of 592.79 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
• PubChem CID: 157299416
• Molecular Formula: C33H48N6O4
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.37
• IUPAC Name: tert-butyl N-[(3S)-1-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(N4CC[C@](C)(NC(=O)OC(C)(C)C)C4)c3)c2)C1
• InChI: InChI=1S/C33H48N6O4/c1-7-24-10-12-38(21-24)30(40)34-26-9-8-23(2)27(20-26)25-18-28(37-14-16-42-17-15-37)35-29(19-25)39-13-11-33(6,22-39)36-31(41)43-32(3,4)5/h8-9,18-20,24H,7,10-17,21-22H2,1-6H3,(H,34,40)(H,36,41)/t24-,33+/m1/s1
• InChIKey: FZBQAJAIRPXQSC-IANOAQMISA-N
• XLogP: 5.65
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3S)-1-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (CID 157299416) is tert-butyl N-[(3S)-1-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3S)-1-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(N4CC[C@](C)(NC(=O)OC(C)(C)C)C4)c3)c2)C1.

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

The InChIKey is FZBQAJAIRPXQSC-IANOAQMISA-N. The full InChI is InChI=1S/C33H48N6O4/c1-7-24-10-12-38(21-24)30(40)34-26-9-8-23(2)27(20-26)25-18-28(37-14-16-42-17-15-37)35-29(19-25)39-13-11-33(6,22-39)36-31(41)43-32(3,4)5/h8-9,18-20,24H,7,10-17,21-22H2,1-6H3,(H,34,40)(H,36,41)/t24-,33+/m1/s1.

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

tert-butyl N-[(3S)-1-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate has a molecular weight of 592.79 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 157299416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).