(3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C38H59N7O7 — CID 142268115

About (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 142268115) has the molecular formula C38H59N7O7 and a molecular weight of 725.93 g/mol. Its IUPAC name is (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 142268115
• Molecular Formula: C38H59N7O7
• Molecular Weight: 725.93 g/mol
• Exact Mass: 725.45
• IUPAC Name: (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)C(NC(O)NC(C)(C)C)C(C)(C)C)C1C(=O)NC(CC1C=C1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C38H59N7O7/c1-22(2)25-18-19-45(35(51)31(37(3,4)5)42-36(52)43-38(6,7)8)29(25)32(48)40-26(20-23-16-17-23)30(47)33(49)39-21-27(46)41-28(34(50)44(9)10)24-14-12-11-13-15-24/h11-17,22-23,25-26,28-29,31,36,42-43,52H,18-21H2,1-10H3,(H,39,49)(H,40,48)(H,41,46)/t25-,26?,28+,29?,31?,36?/m1/s1
• InChIKey: UDYGNKFCJCNPKU-KCOZXVTGSA-N
• XLogP: 1.22
• TPSA: 189.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.93
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 142268115) is (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)C(NC(O)NC(C)(C)C)C(C)(C)C)C1C(=O)NC(CC1C=C1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is UDYGNKFCJCNPKU-KCOZXVTGSA-N. The full InChI is InChI=1S/C38H59N7O7/c1-22(2)25-18-19-45(35(51)31(37(3,4)5)42-36(52)43-38(6,7)8)29(25)32(48)40-26(20-23-16-17-23)30(47)33(49)39-21-27(46)41-28(34(50)44(9)10)24-14-12-11-13-15-24/h11-17,22-23,25-26,28-29,31,36,42-43,52H,18-21H2,1-10H3,(H,39,49)(H,40,48)(H,41,46)/t25-,26?,28+,29?,31?,36?/m1/s1.

What are the key properties of (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 725.93 g/mol, XLogP of 1.22, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[[(tert-butylamino)-hydroxymethyl]amino]-3,3-dimethylbutanoyl]-N-[1-cycloprop-2-en-1-yl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 142268115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).