tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C26H43N3O5S — CID 11846303

About tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 11846303) has the molecular formula C26H43N3O5S and a molecular weight of 509.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 11846303
• Molecular Formula: C26H43N3O5S
• Molecular Weight: 509.71 g/mol
• Exact Mass: 509.29
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CSCc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H43N3O5S/c1-7-8-14-27-23(31)18(2)15-22(30)21(17-35-16-20-12-10-9-11-13-20)29-24(32)19(3)28-25(33)34-26(4,5)6/h9-13,18-19,21-22,30H,7-8,14-17H2,1-6H3,(H,27,31)(H,28,33)(H,29,32)/t18-,19+,21+,22+/m1/s1
• InChIKey: KTZKRQRLUKHRNE-WAGURGNTSA-N
• XLogP: 3.62
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.71
LogP ≤ 5	3.62
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)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 11846303) is tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CSCc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is KTZKRQRLUKHRNE-WAGURGNTSA-N. The full InChI is InChI=1S/C26H43N3O5S/c1-7-8-14-27-23(31)18(2)15-22(30)21(17-35-16-20-12-10-9-11-13-20)29-24(32)19(3)28-25(33)34-26(4,5)6/h9-13,18-19,21-22,30H,7-8,14-17H2,1-6H3,(H,27,31)(H,28,33)(H,29,32)/t18-,19+,21+,22+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 509.71 g/mol, XLogP of 3.62, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11846303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).