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

C29H41N3O8-2 — CID 57368162

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

N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(2R)-2,3-dihydroxypropyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57368162) has the molecular formula C29H41N3O8-2 and a molecular weight of 559.66 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(2R)-2,3-dihydroxypropyl]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-[(2R)-2,3-dihydroxypropyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57368162
• Molecular Formula: C29H41N3O8-2
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.29
• IUPAC Name: N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(2R)-2,3-dihydroxypropyl]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[C@@H](O)CO)C(=O)[O-]
• InChI: InChI=1S/C29H43N3O8/c1-29(2,3)32(28(39)40)24(15-21-12-8-5-9-13-21)26(36)17-30-16-25(35)23(14-20-10-6-4-7-11-20)31(27(37)38)18-22(34)19-33/h4-13,22-26,30,33-36H,14-19H2,1-3H3,(H,37,38)(H,39,40)/p-2/t22-,23+,24+,25-,26-/m1/s1
• InChIKey: QXWUKOXJVPQFKG-RSFKBIFASA-L
• XLogP: -1.04
• TPSA: 179.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	-1.04
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-[(2R)-2,3-dihydroxypropyl]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-[(2R)-2,3-dihydroxypropyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57368162) is N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(2R)-2,3-dihydroxypropyl]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-[(2R)-2,3-dihydroxypropyl]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-[(2R)-2,3-dihydroxypropyl]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[C@@H](O)CO)C(=O)[O-].

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

The InChIKey is QXWUKOXJVPQFKG-RSFKBIFASA-L. The full InChI is InChI=1S/C29H43N3O8/c1-29(2,3)32(28(39)40)24(15-21-12-8-5-9-13-21)26(36)17-30-16-25(35)23(14-20-10-6-4-7-11-20)31(27(37)38)18-22(34)19-33/h4-13,22-26,30,33-36H,14-19H2,1-3H3,(H,37,38)(H,39,40)/p-2/t22-,23+,24+,25-,26-/m1/s1.

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

N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[carboxylato-[(2R)-2,3-dihydroxypropyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 559.66 g/mol, XLogP of -1.04, 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-[(2R)-2,3-dihydroxypropyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57368162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).