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

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

tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinolin-2-ylmethylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate (PubChem CID 18391490) has the molecular formula C32H44N6O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinolin-2-ylmethylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinolin-2-ylmethylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate
PubChem CID	18391490
Molecular Formula	C32H44N6O5
Molecular Weight	592.74 g/mol
Exact Mass	592.34
IUPAC Name	tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinolin-2-ylmethylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate
SMILES	CC(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NCc1ccc2ccccc2n1)NC(=O)OC(C)(C)C
InChI	InChI=1S/C32H44N6O5/c1-21(2)38(37-31(42)43-32(3,4)5)20-28(39)26(17-22-11-7-6-8-12-22)36-30(41)27(18-29(33)40)34-19-24-16-15-23-13-9-10-14-25(23)35-24/h6-16,21,26-28,34,39H,17-20H2,1-5H3,(H2,33,40)(H,36,41)(H,37,42)/t26-,27-,28+/m0/s1
InChIKey	GMOHZAFISRWYFV-HZFUHODCSA-N
XLogP	2.81
TPSA	158.91 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinolin-2-ylmethylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate (CID 18391490) is tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinolin-2-ylmethylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate.

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

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

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

The InChIKey is GMOHZAFISRWYFV-HZFUHODCSA-N. The full InChI is InChI=1S/C32H44N6O5/c1-21(2)38(37-31(42)43-32(3,4)5)20-28(39)26(17-22-11-7-6-8-12-22)36-30(41)27(18-29(33)40)34-19-24-16-15-23-13-9-10-14-25(23)35-24/h6-16,21,26-28,34,39H,17-20H2,1-5H3,(H2,33,40)(H,36,41)(H,37,42)/t26-,27-,28+/m0/s1.

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

tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinolin-2-ylmethylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate has a molecular weight of 592.74 g/mol, XLogP of 2.81, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinolin-2-ylmethylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 18391490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).