tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate

C33H54N4O6 — CID 10769925

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 10769925) has the molecular formula C33H54N4O6 and a molecular weight of 602.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 10769925
• Molecular Formula: C33H54N4O6
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.40
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C)C(N)=O
• InChI: InChI=1S/C33H54N4O6/c1-6-13-25(30(40)36-27(21-24-16-11-8-12-17-24)28(38)20-22(2)29(34)39)35-31(41)26(37-32(42)43-33(3,4)5)19-18-23-14-9-7-10-15-23/h7,9-10,14-15,22,24-28,38H,6,8,11-13,16-21H2,1-5H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)/t22-,25+,26+,27+,28+/m1/s1
• InChIKey: NEZNDIRLQHLNEC-JCXJWVNZSA-N
• XLogP: 4.12
• TPSA: 159.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 10769925) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate is CCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C)C(N)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The InChIKey is NEZNDIRLQHLNEC-JCXJWVNZSA-N. The full InChI is InChI=1S/C33H54N4O6/c1-6-13-25(30(40)36-27(21-24-16-11-8-12-17-24)28(38)20-22(2)29(34)39)35-31(41)26(37-32(42)43-33(3,4)5)19-18-23-14-9-7-10-15-23/h7,9-10,14-15,22,24-28,38H,6,8,11-13,16-21H2,1-5H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)/t22-,25+,26+,27+,28+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 602.82 g/mol, XLogP of 4.12, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 10769925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).