tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate

C48H74N6O10 — CID 137489908

About tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate

tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate (PubChem CID 137489908) has the molecular formula C48H74N6O10 and a molecular weight of 895.15 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate
• PubChem CID: 137489908
• Molecular Formula: C48H74N6O10
• Molecular Weight: 895.15 g/mol
• Exact Mass: 894.55
• IUPAC Name: tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate
• 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](CCC(=O)NCCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H74N6O10/c1-30(2)34(29-31(3)40(58)50-33(43(61)63-46(7,8)9)23-24-35(55)49-27-20-28-54-36(56)25-26-37(54)57)52(15)42(60)38(45(4,5)6)51-41(59)39(53(16)44(62)64-47(10,11)12)48(13,14)32-21-18-17-19-22-32/h17-19,21-22,25-26,29-30,33-34,38-39H,20,23-24,27-28H2,1-16H3,(H,49,55)(H,50,58)(H,51,59)/b31-29+/t33-,34-,38-,39-/m1/s1
• InChIKey: XXZZRVBDTVGRRO-YQUHQMFASA-N
• XLogP: 5.20
• TPSA: 200.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.15
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate (CID 137489908) is tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate 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](CCC(=O)NCCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate?

The InChIKey is XXZZRVBDTVGRRO-YQUHQMFASA-N. The full InChI is InChI=1S/C48H74N6O10/c1-30(2)34(29-31(3)40(58)50-33(43(61)63-46(7,8)9)23-24-35(55)49-27-20-28-54-36(56)25-26-37(54)57)52(15)42(60)38(45(4,5)6)51-41(59)39(53(16)44(62)64-47(10,11)12)48(13,14)32-21-18-17-19-22-32/h17-19,21-22,25-26,29-30,33-34,38-39H,20,23-24,27-28H2,1-16H3,(H,49,55)(H,50,58)(H,51,59)/b31-29+/t33-,34-,38-,39-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate?

tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate has a molecular weight of 895.15 g/mol, XLogP of 5.20, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(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]-5-[3-(2,5-dioxopyrrol-1-yl)propylamino]-5-oxopentanoate is sourced from PubChem (CID 137489908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).