N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate

C32H49N4O6- — CID 57368546

About N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate

N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 57368546) has the molecular formula C32H49N4O6- and a molecular weight of 585.77 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57368546
• Molecular Formula: C32H49N4O6-
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.37
• IUPAC Name: N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)[C@@H](CN[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C)NC(=O)CO
• InChI: InChI=1S/C32H50N4O6/c1-22(2)26(35-30(40)21-37)18-34-25(16-23-12-8-6-9-13-23)28(38)19-33-20-29(39)27(17-24-14-10-7-11-15-24)36(31(41)42)32(3,4)5/h6-15,22,25-29,33-34,37-39H,16-21H2,1-5H3,(H,35,40)(H,41,42)/p-1/t25-,26+,27-,28+,29+/m0/s1
• InChIKey: XFGJGLXBEHWHMF-XPLNXOJDSA-M
• XLogP: 0.69
• TPSA: 157.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate (CID 57368546) is N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate is CC(C)[C@@H](CN[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C)NC(=O)CO.

What is the InChIKey of N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is XFGJGLXBEHWHMF-XPLNXOJDSA-M. The full InChI is InChI=1S/C32H50N4O6/c1-22(2)26(35-30(40)21-37)18-34-25(16-23-12-8-6-9-13-23)28(38)19-33-20-29(39)27(17-24-14-10-7-11-15-24)36(31(41)42)32(3,4)5/h6-15,22,25-29,33-34,37-39H,16-21H2,1-5H3,(H,35,40)(H,41,42)/p-1/t25-,26+,27-,28+,29+/m0/s1.

What are the key properties of N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 585.77 g/mol, XLogP of 0.69, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57368546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).