tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate

C70H86N8O14 — CID 11615097

About tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 11615097) has the molecular formula C70H86N8O14 and a molecular weight of 1263.50 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 11615097
• Molecular Formula: C70H86N8O14
• Molecular Weight: 1263.50 g/mol
• Exact Mass: 1262.63
• IUPAC Name: tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate
• SMILES: CC[C@H](C)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCc2ccccc2)C12OCCCO2)C(=O)OC
• InChI: InChI=1S/C70H86N8O14/c1-10-43(2)60(64(83)87-9)76-63(82)53(36-45-39-71-52-28-17-14-25-49(45)52)72-59(79)33-32-48-24-20-31-58(70(48)89-34-21-35-90-70)75-62(81)54(37-46-40-77(66(85)91-68(3,4)5)56-29-18-15-26-50(46)56)73-61(80)55(74-65(84)88-42-44-22-12-11-13-23-44)38-47-41-78(67(86)92-69(6,7)8)57-30-19-16-27-51(47)57/h11-19,22-23,25-30,39-41,43,48,53-55,58,60,71H,10,20-21,24,31-38,42H2,1-9H3,(H,72,79)(H,73,80)(H,74,84)(H,75,81)(H,76,82)/t43-,48+,53-,54-,55-,58+,60?/m0/s1
• InChIKey: JGXZRVUBCOVVSW-KNHJFNLOSA-N
• XLogP: 9.84
• TPSA: 277.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1263.50
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate (CID 11615097) is tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate is CC[C@H](C)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCc2ccccc2)C12OCCCO2)C(=O)OC.

What is the InChIKey of tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is JGXZRVUBCOVVSW-KNHJFNLOSA-N. The full InChI is InChI=1S/C70H86N8O14/c1-10-43(2)60(64(83)87-9)76-63(82)53(36-45-39-71-52-28-17-14-25-49(45)52)72-59(79)33-32-48-24-20-31-58(70(48)89-34-21-35-90-70)75-62(81)54(37-46-40-77(66(85)91-68(3,4)5)56-29-18-15-26-50(46)56)73-61(80)55(74-65(84)88-42-44-22-12-11-13-23-44)38-47-41-78(67(86)92-69(6,7)8)57-30-19-16-27-51(47)57/h11-19,22-23,25-30,39-41,43,48,53-55,58,60,71H,10,20-21,24,31-38,42H2,1-9H3,(H,72,79)(H,73,80)(H,74,84)(H,75,81)(H,76,82)/t43-,48+,53-,54-,55-,58+,60?/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 1263.50 g/mol, XLogP of 9.84, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-3-[[(7R,11R)-7-[3-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,5-dioxaspiro[5.5]undecan-11-yl]amino]-2-[[(2S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 11615097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).