benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C53H76N6O8 — CID 88657375

About benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 88657375) has the molecular formula C53H76N6O8 and a molecular weight of 925.23 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• PubChem CID: 88657375
• Molecular Formula: C53H76N6O8
• Molecular Weight: 925.23 g/mol
• Exact Mass: 924.57
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C53H76N6O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-29-48(61)47(35-60)56-50(63)33-49(62)44(30-38(2)3)57-52(65)46(32-42-34-54-37-55-42)58-51(64)45(59-53(66)67-36-39-23-17-16-18-24-39)31-41-27-22-26-40-25-20-21-28-43(40)41/h16-29,34,37-38,44-49,60-62H,4-15,30-33,35-36H2,1-3H3,(H,54,55)(H,56,63)(H,57,65)(H,58,64)(H,59,66)/t44-,45-,46-,47?,48?,49-/m0/s1
• InChIKey: KPHVMOLVFMBVOM-OOBJFKPHSA-N
• XLogP: 7.51
• TPSA: 215.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.23
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 88657375) is benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

The InChIKey is KPHVMOLVFMBVOM-OOBJFKPHSA-N. The full InChI is InChI=1S/C53H76N6O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-29-48(61)47(35-60)56-50(63)33-49(62)44(30-38(2)3)57-52(65)46(32-42-34-54-37-55-42)58-51(64)45(59-53(66)67-36-39-23-17-16-18-24-39)31-41-27-22-26-40-25-20-21-28-43(40)41/h16-29,34,37-38,44-49,60-62H,4-15,30-33,35-36H2,1-3H3,(H,54,55)(H,56,63)(H,57,65)(H,58,64)(H,59,66)/t44-,45-,46-,47?,48?,49-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 925.23 g/mol, XLogP of 7.51, 32 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 88657375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).