tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate

C49H76N8O8 — CID 163731839

About tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate

tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate (PubChem CID 163731839) has the molecular formula C49H76N8O8 and a molecular weight of 905.19 g/mol. Its IUPAC name is tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate
• PubChem CID: 163731839
• Molecular Formula: C49H76N8O8
• Molecular Weight: 905.19 g/mol
• Exact Mass: 904.58
• IUPAC Name: tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate
• SMILES: [H]/N=C(\[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)N(C)[C@H](/C=C(\C)C(=O)NC(CC(=O)NCCN1CC=CC1=O)C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C49H76N8O8/c1-30(2)36(27-31(3)42(60)52-34(44(62)64-47(7,8)9)28-37(58)51-24-26-57-25-20-23-38(57)59)55(16)41(50)39(46(4,5)6)53-43(61)40(56(17)45(63)65-48(10,11)12)49(13,14)33-29-54(15)35-22-19-18-21-32(33)35/h18-23,27,29-30,34,36,39-40,50H,24-26,28H2,1-17H3,(H,51,58)(H,52,60)(H,53,61)/b31-27+,50-41+/t34?,36-,39-,40-/m1/s1
• InChIKey: XKFNXOUBHSMEGZ-VRUDAZTCSA-N
• XLogP: 5.83
• TPSA: 195.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.19
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate?

The IUPAC name of tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate (CID 163731839) is tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate.

What is the SMILES notation for tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate?

The canonical SMILES for tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate is [H]/N=C(\[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)N(C)[C@H](/C=C(\C)C(=O)NC(CC(=O)NCCN1CC=CC1=O)C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate?

The InChIKey is XKFNXOUBHSMEGZ-VRUDAZTCSA-N. The full InChI is InChI=1S/C49H76N8O8/c1-30(2)36(27-31(3)42(60)52-34(44(62)64-47(7,8)9)28-37(58)51-24-26-57-25-20-23-38(57)59)55(16)41(50)39(46(4,5)6)53-43(61)40(56(17)45(63)65-48(10,11)12)49(13,14)33-29-54(15)35-22-19-18-21-32(33)35/h18-23,27,29-30,34,36,39-40,50H,24-26,28H2,1-17H3,(H,51,58)(H,52,60)(H,53,61)/b31-27+,50-41+/t34?,36-,39-,40-/m1/s1.

What are the key properties of tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate?

tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate has a molecular weight of 905.19 g/mol, XLogP of 5.83, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanimidoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-oxo-4-[2-(5-oxo-2H-pyrrol-1-yl)ethylamino]butanoate is sourced from PubChem (CID 163731839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).