ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate

C61H95N7O13 — CID 137496183

About ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate

ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate (PubChem CID 137496183) has the molecular formula C61H95N7O13 and a molecular weight of 1134.47 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
• PubChem CID: 137496183
• Molecular Formula: C61H95N7O13
• Molecular Weight: 1134.47 g/mol
• Exact Mass: 1133.70
• IUPAC Name: ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C61H95N7O13/c1-36(2)44(34-38(5)49(70)64-43(54(75)80-59(13,14)15)32-33-45(69)79-58(10,11)12)67(21)53(74)47(57(7,8)9)66-52(73)48(61(19,20)41-26-24-23-25-27-41)68(22)56(77)78-35-40-28-30-42(31-29-40)63-50(71)39(6)62-51(72)46(37(3)4)65-55(76)81-60(16,17)18/h23-31,34,36-37,39,43-44,46-48H,32-33,35H2,1-22H3,(H,62,72)(H,63,71)(H,64,70)(H,65,76)(H,66,73)/b38-34+/t39-,43+,44+,46-,47+,48+/m0/s1
• InChIKey: LDWNTDCBQFPFMB-OMHLHBHWSA-N
• XLogP: 8.50
• TPSA: 257.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.47
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The IUPAC name of ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate (CID 137496183) is ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate.

What is the SMILES notation for ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The canonical SMILES for ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

The InChIKey is LDWNTDCBQFPFMB-OMHLHBHWSA-N. The full InChI is InChI=1S/C61H95N7O13/c1-36(2)44(34-38(5)49(70)64-43(54(75)80-59(13,14)15)32-33-45(69)79-58(10,11)12)67(21)53(74)47(57(7,8)9)66-52(73)48(61(19,20)41-26-24-23-25-27-41)68(22)56(77)78-35-40-28-30-42(31-29-40)63-50(71)39(6)62-51(72)46(37(3)4)65-55(76)81-60(16,17)18/h23-31,34,36-37,39,43-44,46-48H,32-33,35H2,1-22H3,(H,62,72)(H,63,71)(H,64,70)(H,65,76)(H,66,73)/b38-34+/t39-,43+,44+,46-,47+,48+/m0/s1.

What are the key properties of ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate?

ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate has a molecular weight of 1134.47 g/mol, XLogP of 8.50, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioate is sourced from PubChem (CID 137496183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).