tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate

C71H92N10O16 — CID 86624532

About tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate

tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate (PubChem CID 86624532) has the molecular formula C71H92N10O16 and a molecular weight of 1341.57 g/mol. Its IUPAC name is tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate
• PubChem CID: 86624532
• Molecular Formula: C71H92N10O16
• Molecular Weight: 1341.57 g/mol
• Exact Mass: 1340.67
• IUPAC Name: tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate
• SMILES: CN1C(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(ccc2O)-c2cccc(c2)C[C@H]1C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCC[C@@H](CC(=O)NCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C71H92N10O16/c1-70(2,3)96-67(90)75-36-20-31-56-64(87)81(7)58(40-50-27-17-28-51(39-50)52-32-33-59(82)53(41-52)42-57(62(85)79-56)80-69(92)97-71(4,5)6)63(86)78-55(30-19-35-74-65(88)93-44-47-21-11-8-12-22-47)61(84)73-34-18-29-54(77-68(91)95-46-49-25-15-10-16-26-49)43-60(83)72-37-38-76-66(89)94-45-48-23-13-9-14-24-48/h8-17,21-28,32-33,39,41,54-58,82H,18-20,29-31,34-38,40,42-46H2,1-7H3,(H,72,83)(H,73,84)(H,74,88)(H,75,90)(H,76,89)(H,77,91)(H,78,86)(H,79,85)(H,80,92)/t54-,55-,56-,57-,58-/m0/s1
• InChIKey: DNCSNRRBJAEOQM-GSNLGFABSA-N
• XLogP: 7.48
• TPSA: 348.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1341.57
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate (CID 86624532) is tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate is CN1C(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cc(ccc2O)-c2cccc(c2)C[C@H]1C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NCCC[C@@H](CC(=O)NCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate?

The InChIKey is DNCSNRRBJAEOQM-GSNLGFABSA-N. The full InChI is InChI=1S/C71H92N10O16/c1-70(2,3)96-67(90)75-36-20-31-56-64(87)81(7)58(40-50-27-17-28-51(39-50)52-32-33-59(82)53(41-52)42-57(62(85)79-56)80-69(92)97-71(4,5)6)63(86)78-55(30-19-35-74-65(88)93-44-47-21-11-8-12-22-47)61(84)73-34-18-29-54(77-68(91)95-46-49-25-15-10-16-26-49)43-60(83)72-37-38-76-66(89)94-45-48-23-13-9-14-24-48/h8-17,21-28,32-33,39,41,54-58,82H,18-20,29-31,34-38,40,42-46H2,1-7H3,(H,72,83)(H,73,84)(H,74,88)(H,75,90)(H,76,89)(H,77,91)(H,78,86)(H,79,85)(H,80,92)/t54-,55-,56-,57-,58-/m0/s1.

What are the key properties of tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate?

tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate has a molecular weight of 1341.57 g/mol, XLogP of 7.48, 28 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(8S,11S,14S)-17-hydroxy-9-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-10,13-dioxo-8-[[(2S)-1-oxo-1-[[(4S)-6-oxo-4-(phenylmethoxycarbonylamino)-6-[2-(phenylmethoxycarbonylamino)ethylamino]hexyl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propyl]carbamate is sourced from PubChem (CID 86624532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).