tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate

C46H73N5O7 — CID 22845447

About tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate

tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate (PubChem CID 22845447) has the molecular formula C46H73N5O7 and a molecular weight of 808.12 g/mol. Its IUPAC name is tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate
• PubChem CID: 22845447
• Molecular Formula: C46H73N5O7
• Molecular Weight: 808.12 g/mol
• Exact Mass: 807.55
• IUPAC Name: tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate
• SMILES: CCCCNC(=O)C[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cncn1C(=O)OC(C)(C)C)NC(=O)[C@@H](CC(=O)C(C)(C)C)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C46H73N5O7/c1-10-11-22-48-41(54)27-34(31(2)3)25-39(52)37(24-33-20-16-13-17-21-33)49-43(56)38(28-36-29-47-30-51(36)44(57)58-46(7,8)9)50-42(55)35(26-40(53)45(4,5)6)23-32-18-14-12-15-19-32/h12,14-15,18-19,29-31,33-35,37-39,52H,10-11,13,16-17,20-28H2,1-9H3,(H,48,54)(H,49,56)(H,50,55)/t34-,35-,37+,38+,39+/m1/s1
• InChIKey: HILHNWZNONLYEB-MTGCKMTLSA-N
• XLogP: 7.34
• TPSA: 168.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.12
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate (CID 22845447) is tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate is CCCCNC(=O)C[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cncn1C(=O)OC(C)(C)C)NC(=O)[C@@H](CC(=O)C(C)(C)C)Cc1ccccc1)C(C)C.

What is the InChIKey of tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate?

The InChIKey is HILHNWZNONLYEB-MTGCKMTLSA-N. The full InChI is InChI=1S/C46H73N5O7/c1-10-11-22-48-41(54)27-34(31(2)3)25-39(52)37(24-33-20-16-13-17-21-33)49-43(56)38(28-36-29-47-30-51(36)44(57)58-46(7,8)9)50-42(55)35(26-40(53)45(4,5)6)23-32-18-14-12-15-19-32/h12,14-15,18-19,29-31,33-35,37-39,52H,10-11,13,16-17,20-28H2,1-9H3,(H,48,54)(H,49,56)(H,50,55)/t34-,35-,37+,38+,39+/m1/s1.

What are the key properties of tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate?

tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate has a molecular weight of 808.12 g/mol, XLogP of 7.34, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 22845447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).