tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate

C30H51N3O6 — CID 70293537

About tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate

tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate (PubChem CID 70293537) has the molecular formula C30H51N3O6 and a molecular weight of 549.75 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate
• PubChem CID: 70293537
• Molecular Formula: C30H51N3O6
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.38
• IUPAC Name: tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate
• SMILES: CCCCOC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C(C)C
• InChI: InChI=1S/C30H51N3O6/c1-9-10-16-38-19-24(32-29(37)39-30(6,7)8)25(34)17-23(20(2)3)27(35)33-26(21(4)5)28(36)31-18-22-14-12-11-13-15-22/h11-15,20-21,23-26,34H,9-10,16-19H2,1-8H3,(H,31,36)(H,32,37)(H,33,35)/t23-,24-,25-,26-/m0/s1
• InChIKey: QUYBLOJKLIPGSX-CQJMVLFOSA-N
• XLogP: 4.18
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate (CID 70293537) is tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate is CCCCOC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate?

The InChIKey is QUYBLOJKLIPGSX-CQJMVLFOSA-N. The full InChI is InChI=1S/C30H51N3O6/c1-9-10-16-38-19-24(32-29(37)39-30(6,7)8)25(34)17-23(20(2)3)27(35)33-26(21(4)5)28(36)31-18-22-14-12-11-13-15-22/h11-15,20-21,23-26,34H,9-10,16-19H2,1-8H3,(H,31,36)(H,32,37)(H,33,35)/t23-,24-,25-,26-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate?

tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate has a molecular weight of 549.75 g/mol, XLogP of 4.18, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-butoxy-3-hydroxy-6-methylheptan-2-yl]carbamate is sourced from PubChem (CID 70293537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).