(2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid

C48H71N7O13 — CID 155038876

About (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid

(2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 155038876) has the molecular formula C48H71N7O13 and a molecular weight of 954.13 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid
• PubChem CID: 155038876
• Molecular Formula: C48H71N7O13
• Molecular Weight: 954.13 g/mol
• Exact Mass: 953.51
• IUPAC Name: (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C48H71N7O13/c1-28(2)33(53(12)43(64)38(46(4,5)6)52-42(63)39(54(13)45(67)68-47(7,8)9)48(10,11)30-17-15-14-16-18-30)27-29(3)40(61)50-31(41(62)51-32(44(65)66)20-24-37(59)60)19-21-34(56)49-25-26-55-35(57)22-23-36(55)58/h14-18,22-23,27-28,31-33,38-39H,19-21,24-26H2,1-13H3,(H,49,56)(H,50,61)(H,51,62)(H,52,63)(H,59,60)(H,65,66)/b29-27+/t31-,32-,33-,38?,39-/m1/s1
• InChIKey: YLUBJRAENWKGSD-VXTRUPTLSA-N
• XLogP: 2.90
• TPSA: 278.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.13
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid (CID 155038876) is (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid?

The InChIKey is YLUBJRAENWKGSD-VXTRUPTLSA-N. The full InChI is InChI=1S/C48H71N7O13/c1-28(2)33(53(12)43(64)38(46(4,5)6)52-42(63)39(54(13)45(67)68-47(7,8)9)48(10,11)30-17-15-14-16-18-30)27-29(3)40(61)50-31(41(62)51-32(44(65)66)20-24-37(59)60)19-21-34(56)49-25-26-55-35(57)22-23-36(55)58/h14-18,22-23,27-28,31-33,38-39H,19-21,24-26H2,1-13H3,(H,49,56)(H,50,61)(H,51,62)(H,52,63)(H,59,60)(H,65,66)/b29-27+/t31-,32-,33-,38?,39-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid?

(2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 954.13 g/mol, XLogP of 2.90, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 155038876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).