(3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid

C40H57N7O8 — CID 155038317

About (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid

(3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 155038317) has the molecular formula C40H57N7O8 and a molecular weight of 763.94 g/mol. Its IUPAC name is (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
• PubChem CID: 155038317
• Molecular Formula: C40H57N7O8
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.43
• IUPAC Name: (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CC(=O)O)C(=O)NCCN1C(=O)C=CC1=O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
• InChI: InChI=1S/C40H57N7O8/c1-23(2)29(20-24(3)35(52)43-27(21-32(50)51)36(53)42-18-19-47-30(48)16-17-31(47)49)46(11)38(55)34(39(4,5)6)44-37(54)33(41-9)40(7,8)26-22-45(10)28-15-13-12-14-25(26)28/h12-17,20,22-23,27,29,33-34,41H,18-19,21H2,1-11H3,(H,42,53)(H,43,52)(H,44,54)(H,50,51)/b24-20+/t27-,29-,33-,34-/m1/s1
• InChIKey: RGOBDQJPYOCWGI-OCBNPBHZSA-N
• XLogP: 2.00
• TPSA: 199.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid (CID 155038317) is (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid.

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

The canonical SMILES for (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CC(=O)O)C(=O)NCCN1C(=O)C=CC1=O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.

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

The InChIKey is RGOBDQJPYOCWGI-OCBNPBHZSA-N. The full InChI is InChI=1S/C40H57N7O8/c1-23(2)29(20-24(3)35(52)43-27(21-32(50)51)36(53)42-18-19-47-30(48)16-17-31(47)49)46(11)38(55)34(39(4,5)6)44-37(54)33(41-9)40(7,8)26-22-45(10)28-15-13-12-14-25(26)28/h12-17,20,22-23,27,29,33-34,41H,18-19,21H2,1-11H3,(H,42,53)(H,43,52)(H,44,54)(H,50,51)/b24-20+/t27-,29-,33-,34-/m1/s1.

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

(3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 763.94 g/mol, XLogP of 2.00, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 155038317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).