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

C30H44N3O6- — CID 57366742

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

N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 57366742) has the molecular formula C30H44N3O6- and a molecular weight of 542.70 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57366742
• Molecular Formula: C30H44N3O6-
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.32
• IUPAC Name: N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](O)[C@@H](Cc1ccccc1)NC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C
• InChI: InChI=1S/C30H45N3O6/c1-29(2,3)33(28(37)38)24(18-22-15-11-8-12-16-22)26(35)20-31-23(17-21-13-9-7-10-14-21)25(34)19-32-27(36)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,37,38)/p-1/t23-,24+,25-,26-/m1/s1
• InChIKey: VIHYYYPPACJZAY-XDZVQPMWSA-M
• XLogP: 2.49
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate (CID 57366742) is N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NC[C@@H](O)[C@@H](Cc1ccccc1)NC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C(C)(C)C.

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

The InChIKey is VIHYYYPPACJZAY-XDZVQPMWSA-M. The full InChI is InChI=1S/C30H45N3O6/c1-29(2,3)33(28(37)38)24(18-22-15-11-8-12-16-22)26(35)20-31-23(17-21-13-9-7-10-14-21)25(34)19-32-27(36)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,37,38)/p-1/t23-,24+,25-,26-/m1/s1.

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

N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 542.70 g/mol, XLogP of 2.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57366742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).