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

C53H78N6O8 — CID 57241853

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

benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 57241853) has the molecular formula C53H78N6O8 and a molecular weight of 927.24 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 57241853
• Molecular Formula: C53H78N6O8
• Molecular Weight: 927.24 g/mol
• Exact Mass: 926.59
• IUPAC Name: benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCC(C)C
• InChI: InChI=1S/C53H78N6O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30-47(61)45(35-60)55-51(64)49(48(62)32-31-38(2)3)57-50(63)44(56-53(66)67-36-40-24-18-17-19-25-40)33-42-34-58(52(65)39(4)54)37-59(42)46-29-23-27-41-26-21-22-28-43(41)46/h17-30,34,38-39,44-45,47-49,60-62H,5-16,31-33,35-37,54H2,1-4H3,(H,55,64)(H,56,66)(H,57,63)/t39-,44-,45?,47?,48-,49?/m0/s1
• InChIKey: YVWWMIZCOJJAHL-WAYSGPDMSA-N
• XLogP: 7.70
• TPSA: 206.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.24
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 57241853) is benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCC(C)C.

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

The InChIKey is YVWWMIZCOJJAHL-WAYSGPDMSA-N. The full InChI is InChI=1S/C53H78N6O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-30-47(61)45(35-60)55-51(64)49(48(62)32-31-38(2)3)57-50(63)44(56-53(66)67-36-40-24-18-17-19-25-40)33-42-34-58(52(65)39(4)54)37-59(42)46-29-23-27-41-26-21-22-28-43(41)46/h17-30,34,38-39,44-45,47-49,60-62H,5-16,31-33,35-37,54H2,1-4H3,(H,55,64)(H,56,66)(H,57,63)/t39-,44-,45?,47?,48-,49?/m0/s1.

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

benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 927.24 g/mol, XLogP of 7.70, 30 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57241853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).