benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate

C37H58N4O7 — CID 10258935

About benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate

benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate (PubChem CID 10258935) has the molecular formula C37H58N4O7 and a molecular weight of 670.89 g/mol. Its IUPAC name is benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate
• PubChem CID: 10258935
• Molecular Formula: C37H58N4O7
• Molecular Weight: 670.89 g/mol
• Exact Mass: 670.43
• IUPAC Name: benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)CC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](C)C(=O)O1
• InChI: InChI=1S/C37H58N4O7/c1-24(2)32(34(44)40-29(21-26-14-9-7-10-15-26)30-20-25(3)35(45)48-30)41-33(43)28(39-31(42)22-37(4,5)6)18-13-19-38-36(46)47-23-27-16-11-8-12-17-27/h8,11-12,16-17,24-26,28-30,32H,7,9-10,13-15,18-23H2,1-6H3,(H,38,46)(H,39,42)(H,40,44)(H,41,43)/t25-,28+,29+,30+,32+/m1/s1
• InChIKey: WTDLROMTENLERP-YUNFBKLPSA-N
• XLogP: 5.16
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.89
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate?

The IUPAC name of benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate (CID 10258935) is benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate.

What is the SMILES notation for benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate?

The canonical SMILES for benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate is CC(C)[C@H](NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)CC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](C)C(=O)O1.

What is the InChIKey of benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate?

The InChIKey is WTDLROMTENLERP-YUNFBKLPSA-N. The full InChI is InChI=1S/C37H58N4O7/c1-24(2)32(34(44)40-29(21-26-14-9-7-10-15-26)30-20-25(3)35(45)48-30)41-33(43)28(39-31(42)22-37(4,5)6)18-13-19-38-36(46)47-23-27-16-11-8-12-17-27/h8,11-12,16-17,24-26,28-30,32H,7,9-10,13-15,18-23H2,1-6H3,(H,38,46)(H,39,42)(H,40,44)(H,41,43)/t25-,28+,29+,30+,32+/m1/s1.

What are the key properties of benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate?

benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate has a molecular weight of 670.89 g/mol, XLogP of 5.16, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4S)-5-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(3,3-dimethylbutanoylamino)-5-oxopentyl]carbamate is sourced from PubChem (CID 10258935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).