tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate

C33H47N5O4 — CID 18391491

About tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate

tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate (PubChem CID 18391491) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate
• PubChem CID: 18391491
• Molecular Formula: C33H47N5O4
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.36
• IUPAC Name: tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate
• SMILES: CC(C)[C@H](NCc1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C33H47N5O4/c1-22(2)30(34-20-26-18-17-25-15-11-12-16-27(25)35-26)31(40)36-28(19-24-13-9-8-10-14-24)29(39)21-38(23(3)4)37-32(41)42-33(5,6)7/h8-18,22-23,28-30,34,39H,19-21H2,1-7H3,(H,36,40)(H,37,41)/t28-,29+,30-/m0/s1
• InChIKey: CREYXJQYCVTASN-JBOQNHBVSA-N
• XLogP: 4.59
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate?

The IUPAC name of tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate (CID 18391491) is tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate?

The canonical SMILES for tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate is CC(C)[C@H](NCc1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate?

The InChIKey is CREYXJQYCVTASN-JBOQNHBVSA-N. The full InChI is InChI=1S/C33H47N5O4/c1-22(2)30(34-20-26-18-17-25-15-11-12-16-27(25)35-26)31(40)36-28(19-24-13-9-8-10-14-24)29(39)21-38(23(3)4)37-32(41)42-33(5,6)7/h8-18,22-23,28-30,34,39H,19-21H2,1-7H3,(H,36,40)(H,37,41)/t28-,29+,30-/m0/s1.

What are the key properties of tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate?

tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate has a molecular weight of 577.77 g/mol, XLogP of 4.59, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-ylmethylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 18391491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).