N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide

C70H101N7O11SSi2 — CID 177423194

About N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide

N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide (PubChem CID 177423194) has the molecular formula C70H101N7O11SSi2 and a molecular weight of 1304.85 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 177423194
• Molecular Formula: C70H101N7O11SSi2
• Molecular Weight: 1304.85 g/mol
• Exact Mass: 1303.68
• IUPAC Name: N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide
• SMILES: C/C=C1\NC(=O)C(NC(=O)[C@H](CCSC)NC(=O)CCCCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)C(Cc2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCO[Si](C)(C)C(C)(C)C)NC1=O
• InChI: InChI=1S/C70H101N7O11SSi2/c1-16-18-22-37-59(78)71-56(42-44-89-13)64(81)76-61-48(5)87-68(85)60(47(3)4)75-65(82)58(46-50-38-40-51(41-39-50)88-91(70(9,10)11,52-32-25-20-26-33-52)53-34-27-21-28-35-53)77(12)67(84)57(45-49-30-23-19-24-31-49)74-63(80)55(73-62(79)54(17-2)72-66(61)83)36-29-43-86-90(14,15)69(6,7)8/h17,19-21,23-28,30-35,38-41,47-48,55-58,60-61H,16,18,22,29,36-37,42-46H2,1-15H3,(H,71,78)(H,72,83)(H,73,79)(H,74,80)(H,75,82)(H,76,81)/b54-17-/t48-,55+,56+,57+,58?,60+,61?/m1/s1
• InChIKey: DEPTXTOUDPHVRM-OWAZJGEKSA-N
• XLogP: 8.42
• TPSA: 239.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1304.85
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide (CID 177423194) is N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide is C/C=C1\NC(=O)C(NC(=O)[C@H](CCSC)NC(=O)CCCCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)C(Cc2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCO[Si](C)(C)C(C)(C)C)NC1=O.

What is the InChIKey of N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is DEPTXTOUDPHVRM-OWAZJGEKSA-N. The full InChI is InChI=1S/C70H101N7O11SSi2/c1-16-18-22-37-59(78)71-56(42-44-89-13)64(81)76-61-48(5)87-68(85)60(47(3)4)75-65(82)58(46-50-38-40-51(41-39-50)88-91(70(9,10)11,52-32-25-20-26-33-52)53-34-27-21-28-35-53)77(12)67(84)57(45-49-30-23-19-24-31-49)74-63(80)55(73-62(79)54(17-2)72-66(61)83)36-29-43-86-90(14,15)69(6,7)8/h17,19-21,23-28,30-35,38-41,47-48,55-58,60-61H,16,18,22,29,36-37,42-46H2,1-15H3,(H,71,78)(H,72,83)(H,73,79)(H,74,80)(H,75,82)(H,76,81)/b54-17-/t48-,55+,56+,57+,58?,60+,61?/m1/s1.

What are the key properties of N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide?

N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 1304.85 g/mol, XLogP of 8.42, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S,9S,12S,15Z,19R)-9-benzyl-12-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-[[4-[tert-butyl(diphenyl)silyl]oxyphenyl]methyl]-15-ethylidene-7,19-dimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 177423194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).