tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate

C47H71N5O10 — CID 158242986

About tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate

tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate (PubChem CID 158242986) has the molecular formula C47H71N5O10 and a molecular weight of 866.11 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate
• PubChem CID: 158242986
• Molecular Formula: C47H71N5O10
• Molecular Weight: 866.11 g/mol
• Exact Mass: 865.52
• IUPAC Name: tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate
• 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)N[C@@H](CC(=O)OC(C)(C)C)C(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C47H71N5O10/c1-29(2)33(27-30(3)40(57)48-32(28-37(56)61-45(7,8)9)34(53)23-20-26-52-35(54)24-25-36(52)55)50(15)42(59)38(44(4,5)6)49-41(58)39(51(16)43(60)62-46(10,11)12)47(13,14)31-21-18-17-19-22-31/h17-19,21-22,24-25,27,29,32-33,38-39H,20,23,26,28H2,1-16H3,(H,48,57)(H,49,58)/b30-27+/t32-,33+,38+,39+/m0/s1
• InChIKey: GFTUYMCHRVQOTJ-LLPCLLODSA-N
• XLogP: 5.65
• TPSA: 188.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.11
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate?

The IUPAC name of tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate (CID 158242986) is tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate?

The canonical SMILES for tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate 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)N[C@@H](CC(=O)OC(C)(C)C)C(=O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate?

The InChIKey is GFTUYMCHRVQOTJ-LLPCLLODSA-N. The full InChI is InChI=1S/C47H71N5O10/c1-29(2)33(27-30(3)40(57)48-32(28-37(56)61-45(7,8)9)34(53)23-20-26-52-35(54)24-25-36(52)55)50(15)42(59)38(44(4,5)6)49-41(58)39(51(16)43(60)62-46(10,11)12)47(13,14)31-21-18-17-19-22-31/h17-19,21-22,24-25,27,29,32-33,38-39H,20,23,26,28H2,1-16H3,(H,48,57)(H,49,58)/b30-27+/t32-,33+,38+,39+/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate?

tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate has a molecular weight of 866.11 g/mol, XLogP of 5.65, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(E,4S)-4-[[(2S)-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]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanoate is sourced from PubChem (CID 158242986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).