tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate

C51H76N6O10 — CID 158603815

About tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate

tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate (PubChem CID 158603815) has the molecular formula C51H76N6O10 and a molecular weight of 933.20 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate
• PubChem CID: 158603815
• Molecular Formula: C51H76N6O10
• Molecular Weight: 933.20 g/mol
• Exact Mass: 932.56
• IUPAC Name: tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate
• 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)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C51H76N6O10/c1-31(2)37(29-32(3)44(62)52-35(24-27-41(61)66-49(7,8)9)38(58)23-20-28-57-39(59)25-26-40(57)60)55(16)46(64)42(48(4,5)6)53-45(63)43(56(17)47(65)67-50(10,11)12)51(13,14)34-30-54(15)36-22-19-18-21-33(34)36/h18-19,21-22,25-26,29-31,35,37,42-43H,20,23-24,27-28H2,1-17H3,(H,52,62)(H,53,63)/b32-29+/t35-,37+,42+,43+/m0/s1
• InChIKey: HVYSAJRJBBIZKJ-CKGSUGRNSA-N
• XLogP: 6.53
• TPSA: 193.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.20
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
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 tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate?

The IUPAC name of tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate (CID 158603815) is tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate?

The canonical SMILES for tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate 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)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate?

The InChIKey is HVYSAJRJBBIZKJ-CKGSUGRNSA-N. The full InChI is InChI=1S/C51H76N6O10/c1-31(2)37(29-32(3)44(62)52-35(24-27-41(61)66-49(7,8)9)38(58)23-20-28-57-39(59)25-26-40(57)60)55(16)46(64)42(48(4,5)6)53-45(63)43(56(17)47(65)67-50(10,11)12)51(13,14)34-30-54(15)36-22-19-18-21-33(34)36/h18-19,21-22,25-26,29-31,35,37,42-43H,20,23-24,27-28H2,1-17H3,(H,52,62)(H,53,63)/b32-29+/t35-,37+,42+,43+/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate?

tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate has a molecular weight of 933.20 g/mol, XLogP of 6.53, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[(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]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-8-(2,5-dioxopyrrol-1-yl)-5-oxooctanoate is sourced from PubChem (CID 158603815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).