tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate

C69H99N9O14S — CID 118203586

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate (PubChem CID 118203586) has the molecular formula C69H99N9O14S and a molecular weight of 1310.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
• PubChem CID: 118203586
• Molecular Formula: C69H99N9O14S
• Molecular Weight: 1310.67 g/mol
• Exact Mass: 1309.70
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C69H99N9O14S/c1-45(2)53(76(15)63(86)57(66(4,5)6)74-62(85)58(77(16)65(88)92-68(10,11)12)69(13,14)49-30-22-18-23-31-49)42-46(3)59(82)75-93(89,90)50-36-34-48(35-37-50)44-71-60(83)51(32-25-26-40-70-64(87)91-67(7,8)9)73-61(84)52(43-47-28-20-17-21-29-47)72-54(79)33-24-19-27-41-78-55(80)38-39-56(78)81/h17-18,20-23,28-31,34-39,42,45,51-53,57-58H,19,24-27,32-33,40-41,43-44H2,1-16H3,(H,70,87)(H,71,83)(H,72,79)(H,73,84)(H,74,85)(H,75,82)/b46-42+/t51-,52-,53+,57+,58+/m0/s1
• InChIKey: LKBXWEVSMVLXTO-RJIJHNTPSA-N
• XLogP: 7.67
• TPSA: 305.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1310.67
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate (CID 118203586) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The InChIKey is LKBXWEVSMVLXTO-RJIJHNTPSA-N. The full InChI is InChI=1S/C69H99N9O14S/c1-45(2)53(76(15)63(86)57(66(4,5)6)74-62(85)58(77(16)65(88)92-68(10,11)12)69(13,14)49-30-22-18-23-31-49)42-46(3)59(82)75-93(89,90)50-36-34-48(35-37-50)44-71-60(83)51(32-25-26-40-70-64(87)91-67(7,8)9)73-61(84)52(43-47-28-20-17-21-29-47)72-54(79)33-24-19-27-41-78-55(80)38-39-56(78)81/h17-18,20-23,28-31,34-39,42,45,51-53,57-58H,19,24-27,32-33,40-41,43-44H2,1-16H3,(H,70,87)(H,71,83)(H,72,79)(H,73,84)(H,74,85)(H,75,82)/b46-42+/t51-,52-,53+,57+,58+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate has a molecular weight of 1310.67 g/mol, XLogP of 7.67, 31 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 118203586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).