1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate

C54H72N4O12 — CID 170553323

About 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate

1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate (PubChem CID 170553323) has the molecular formula C54H72N4O12 and a molecular weight of 969.19 g/mol. Its IUPAC name is 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate
• PubChem CID: 170553323
• Molecular Formula: C54H72N4O12
• Molecular Weight: 969.19 g/mol
• Exact Mass: 968.51
• IUPAC Name: 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate
• SMILES: C=CCOC(=O)C[C@H](NC(=O)c1cc(OC)c(OC)cc1OC[C@@H](Cc1ccccc1)NC(=O)CN(CCC1CCCCC1)C(=O)[C@H](CC1CC1)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C54H72N4O12/c1-8-28-67-49(60)32-43(52(63)69-35-40-22-16-11-17-23-40)56-50(61)42-31-46(65-6)47(66-7)33-45(42)68-36-41(29-38-20-14-10-15-21-38)55-48(59)34-58(27-26-37-18-12-9-13-19-37)51(62)44(30-39-24-25-39)57(5)53(64)70-54(2,3)4/h8,10-11,14-17,20-23,31,33,37,39,41,43-44H,1,9,12-13,18-19,24-30,32,34-36H2,2-7H3,(H,55,59)(H,56,61)/t41-,43+,44+/m1/s1
• InChIKey: IQKOIVIYGIWUFU-ADNBSFGUSA-N
• XLogP: 7.61
• TPSA: 188.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.19
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate?

The IUPAC name of 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate (CID 170553323) is 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate.

What is the SMILES notation for 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate?

The canonical SMILES for 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate is C=CCOC(=O)C[C@H](NC(=O)c1cc(OC)c(OC)cc1OC[C@@H](Cc1ccccc1)NC(=O)CN(CCC1CCCCC1)C(=O)[C@H](CC1CC1)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate?

The InChIKey is IQKOIVIYGIWUFU-ADNBSFGUSA-N. The full InChI is InChI=1S/C54H72N4O12/c1-8-28-67-49(60)32-43(52(63)69-35-40-22-16-11-17-23-40)56-50(61)42-31-46(65-6)47(66-7)33-45(42)68-36-41(29-38-20-14-10-15-21-38)55-48(59)34-58(27-26-37-18-12-9-13-19-37)51(62)44(30-39-24-25-39)57(5)53(64)70-54(2,3)4/h8,10-11,14-17,20-23,31,33,37,39,41,43-44H,1,9,12-13,18-19,24-30,32,34-36H2,2-7H3,(H,55,59)(H,56,61)/t41-,43+,44+/m1/s1.

What are the key properties of 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate?

1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate has a molecular weight of 969.19 g/mol, XLogP of 7.61, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-prop-2-enyl (2S)-2-[[2-[(2R)-2-[[2-[2-cyclohexylethyl-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropoxy]-4,5-dimethoxybenzoyl]amino]butanedioate is sourced from PubChem (CID 170553323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).