tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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

C75H100N8O13S — CID 118203673

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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 118203673) has the molecular formula C75H100N8O13S and a molecular weight of 1353.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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: 118203673
• Molecular Formula: C75H100N8O13S
• Molecular Weight: 1353.73 g/mol
• Exact Mass: 1352.71
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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)Cc1ccc(CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C75H100N8O13S/c1-48(2)61(82(15)68(88)62(72(4,5)6)80-67(87)63(83(16)71(91)96-74(10,11)12)75(13,14)53-31-21-18-22-32-53)43-49(3)64(84)81-97(92,93)47-52-40-38-51(39-41-52)45-77-65(85)59(37-27-28-42-76-69(89)95-73(7,8)9)78-66(86)60(44-50-29-19-17-20-30-50)79-70(90)94-46-58-56-35-25-23-33-54(56)55-34-24-26-36-57(55)58/h17-26,29-36,38-41,43,48,58-63H,27-28,37,42,44-47H2,1-16H3,(H,76,89)(H,77,85)(H,78,86)(H,79,90)(H,80,87)(H,81,84)/b49-43+/t59-,60-,61+,62+,63+/m0/s1
• InChIKey: RKQWJAQOPGBNRE-HUPPZOISSA-N
• XLogP: 10.75
• TPSA: 277.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1353.73
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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 118203673) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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)Cc1ccc(CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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 RKQWJAQOPGBNRE-HUPPZOISSA-N. The full InChI is InChI=1S/C75H100N8O13S/c1-48(2)61(82(15)68(88)62(72(4,5)6)80-67(87)63(83(16)71(91)96-74(10,11)12)75(13,14)53-31-21-18-22-32-53)43-49(3)64(84)81-97(92,93)47-52-40-38-51(39-41-52)45-77-65(85)59(37-27-28-42-76-69(89)95-73(7,8)9)78-66(86)60(44-50-29-19-17-20-30-50)79-70(90)94-46-58-56-35-25-23-33-54(56)55-34-24-26-36-57(55)58/h17-26,29-36,38-41,43,48,58-63H,27-28,37,42,44-47H2,1-16H3,(H,76,89)(H,77,85)(H,78,86)(H,79,90)(H,80,87)(H,81,84)/b49-43+/t59-,60-,61+,62+,63+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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 1353.73 g/mol, XLogP of 10.75, 28 rotatable bonds, 6 hydrogen bond donors, and 13 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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]methyl]phenyl]methylsulfonylamino]-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 118203673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).