6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane

C56H76N6O12S2 — CID 142046823

About 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane

6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane (PubChem CID 142046823) has the molecular formula C56H76N6O12S2 and a molecular weight of 1089.39 g/mol. Its IUPAC name is 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane.

Molecular Properties

• Compound Name: 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane
• PubChem CID: 142046823
• Molecular Formula: C56H76N6O12S2
• Molecular Weight: 1089.39 g/mol
• Exact Mass: 1088.50
• IUPAC Name: 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane
• SMILES: CC(NC=O)C(=O)NC(CCCC(=O)O)C(=O)NC(C)(C)C.CCC.CCOc1ccc2ccccc2c1C(=O)N[C@@H](Cc1ccc(CS(=O)(=O)O)cc1)C(=O)NCC(=O)N1CCCC1C.Cc1csc2ccccc12
• InChI: InChI=1S/C30H35N3O7S.C14H25N3O5.C9H8S.C3H8/c1-3-40-26-15-14-23-8-4-5-9-24(23)28(26)30(36)32-25(17-21-10-12-22(13-11-21)19-41(37,38)39)29(35)31-18-27(34)33-16-6-7-20(33)2;1-9(15-8-18)12(21)16-10(6-5-7-11(19)20)13(22)17-14(2,3)4;1-7-6-10-9-5-3-2-4-8(7)9;1-3-2/h4-5,8-15,20,25H,3,6-7,16-19H2,1-2H3,(H,31,35)(H,32,36)(H,37,38,39);8-10H,5-7H2,1-4H3,(H,15,18)(H,16,21)(H,17,22)(H,19,20);2-6H,1H3;3H2,1-2H3/t20?,25-;;;/m0.../s1
• InChIKey: OALCJZXRKCNDGJ-OWUAXYRTSA-N
• XLogP: 7.50
• TPSA: 266.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.39
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane?

The IUPAC name of 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane (CID 142046823) is 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane.

What is the SMILES notation for 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane?

The canonical SMILES for 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane is CC(NC=O)C(=O)NC(CCCC(=O)O)C(=O)NC(C)(C)C.CCC.CCOc1ccc2ccccc2c1C(=O)N[C@@H](Cc1ccc(CS(=O)(=O)O)cc1)C(=O)NCC(=O)N1CCCC1C.Cc1csc2ccccc12.

What is the InChIKey of 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane?

The InChIKey is OALCJZXRKCNDGJ-OWUAXYRTSA-N. The full InChI is InChI=1S/C30H35N3O7S.C14H25N3O5.C9H8S.C3H8/c1-3-40-26-15-14-23-8-4-5-9-24(23)28(26)30(36)32-25(17-21-10-12-22(13-11-21)19-41(37,38)39)29(35)31-18-27(34)33-16-6-7-20(33)2;1-9(15-8-18)12(21)16-10(6-5-7-11(19)20)13(22)17-14(2,3)4;1-7-6-10-9-5-3-2-4-8(7)9;1-3-2/h4-5,8-15,20,25H,3,6-7,16-19H2,1-2H3,(H,31,35)(H,32,36)(H,37,38,39);8-10H,5-7H2,1-4H3,(H,15,18)(H,16,21)(H,17,22)(H,19,20);2-6H,1H3;3H2,1-2H3/t20?,25-;;;/m0.../s1.

What are the key properties of 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane?

6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane has a molecular weight of 1089.39 g/mol, XLogP of 7.50, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(tert-butylamino)-5-(2-formamidopropanoylamino)-6-oxohexanoic acid;[4-[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-oxopropyl]phenyl]methanesulfonic acid;3-methyl-1-benzothiophene;propane is sourced from PubChem (CID 142046823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).