tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C33H49N3O7 — CID 6326372

About tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 6326372) has the molecular formula C33H49N3O7 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 6326372
• Molecular Formula: C33H49N3O7
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.36
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CO
• InChI: InChI=1S/C33H49N3O7/c1-6-22(2)29(31(41)34-20-26(38)21-37)36-30(40)25(17-23-13-9-7-10-14-23)19-28(39)27(18-24-15-11-8-12-16-24)35-32(42)43-33(3,4)5/h7-16,22,25-29,37-39H,6,17-21H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t22?,25-,26?,27+,28+,29?/m1/s1
• InChIKey: CNNKZGRBCPFNKW-IKGKUSMESA-N
• XLogP: 2.73
• TPSA: 157.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 6326372) is tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CCC(C)C(NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CO.

What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is CNNKZGRBCPFNKW-IKGKUSMESA-N. The full InChI is InChI=1S/C33H49N3O7/c1-6-22(2)29(31(41)34-20-26(38)21-37)36-30(40)25(17-23-13-9-7-10-14-23)19-28(39)27(18-24-15-11-8-12-16-24)35-32(42)43-33(3,4)5/h7-16,22,25-29,37-39H,6,17-21H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t22?,25-,26?,27+,28+,29?/m1/s1.

What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 599.77 g/mol, XLogP of 2.73, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[1-(2,3-dihydroxypropylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 6326372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).