(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C58H84N10O13 — CID 146658142

About (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 146658142) has the molecular formula C58H84N10O13 and a molecular weight of 1129.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 146658142
• Molecular Formula: C58H84N10O13
• Molecular Weight: 1129.37 g/mol
• Exact Mass: 1128.62
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OCc1ccc(N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](CCCNC(N)=O)C(N)=O)cc1)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C58H84N10O13/c1-33(2)42(30-35(5)52(75)81-68-43(69)27-28-44(68)70)65(15)51(74)46(56(6,7)8)63-49(72)47(58(12,13)39-31-64(14)40-21-18-17-20-38(39)40)66(16)55(78)79-32-36-23-25-37(26-24-36)67(41(48(59)71)22-19-29-61-53(60)76)50(73)45(34(3)4)62-54(77)80-57(9,10)11/h17-18,20-21,23-26,30-31,33-34,41-42,45-47H,19,22,27-29,32H2,1-16H3,(H2,59,71)(H,62,77)(H,63,72)(H3,60,61,76)/b35-30+/t41-,42+,45-,46+,47+/m0/s1
• InChIKey: DRQLSKFEDJRPPO-JFVGCIIDSA-N
• XLogP: 5.85
• TPSA: 304.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.37
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
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 (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 146658142) is (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OCc1ccc(N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](CCCNC(N)=O)C(N)=O)cc1)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is DRQLSKFEDJRPPO-JFVGCIIDSA-N. The full InChI is InChI=1S/C58H84N10O13/c1-33(2)42(30-35(5)52(75)81-68-43(69)27-28-44(68)70)65(15)51(74)46(56(6,7)8)63-49(72)47(58(12,13)39-31-64(14)40-21-18-17-20-38(39)40)66(16)55(78)79-32-36-23-25-37(26-24-36)67(41(48(59)71)22-19-29-61-53(60)76)50(73)45(34(3)4)62-54(77)80-57(9,10)11/h17-18,20-21,23-26,30-31,33-34,41-42,45-47H,19,22,27-29,32H2,1-16H3,(H2,59,71)(H,62,77)(H,63,72)(H3,60,61,76)/b35-30+/t41-,42+,45-,46+,47+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

(2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 1129.37 g/mol, XLogP of 5.85, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (E,4S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 146658142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).