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

C31H45N3O8-2 — CID 57368212

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

N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57368212) has the molecular formula C31H45N3O8-2 and a molecular weight of 587.71 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57368212
• Molecular Formula: C31H45N3O8-2
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.32
• IUPAC Name: N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(C)N(C(=O)[O-])[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)[C@H](O)CO
• InChI: InChI=1S/C31H47N3O8/c1-30(2,3)33(28(39)40)23(16-21-12-8-6-9-13-21)25(36)18-32-19-26(37)24(17-22-14-10-7-11-15-22)34(29(41)42)31(4,5)27(38)20-35/h6-15,23-27,32,35-38H,16-20H2,1-5H3,(H,39,40)(H,41,42)/p-2/t23-,24-,25+,26+,27+/m0/s1
• InChIKey: GHWPBYCAJHOURA-OFOQQJIRSA-L
• XLogP: -0.26
• TPSA: 179.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57368212) is N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

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

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

The InChIKey is GHWPBYCAJHOURA-OFOQQJIRSA-L. The full InChI is InChI=1S/C31H47N3O8/c1-30(2,3)33(28(39)40)23(16-21-12-8-6-9-13-21)25(36)18-32-19-26(37)24(17-22-14-10-7-11-15-22)34(29(41)42)31(4,5)27(38)20-35/h6-15,23-27,32,35-38H,16-20H2,1-5H3,(H,39,40)(H,41,42)/p-2/t23-,24-,25+,26+,27+/m0/s1.

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

N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 587.71 g/mol, XLogP of -0.26, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57368212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).