3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide

C37H59N7O7 — CID 143315731

About 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide

3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide (PubChem CID 143315731) has the molecular formula C37H59N7O7 and a molecular weight of 713.92 g/mol. Its IUPAC name is 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide.

Molecular Properties

• Compound Name: 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide
• PubChem CID: 143315731
• Molecular Formula: C37H59N7O7
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.45
• IUPAC Name: 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide
• SMILES: CC(C)[C@H](NC(=O)NC(C)(C)C)C(=O)N1CC[C@H](C(C)C)[C@H]1C(O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C37H59N7O7/c1-21(2)25-17-18-44(35(50)28(22(3)4)41-36(51)42-37(5,6)7)30(25)32(47)39-26(19-23-15-16-23)31(46)33(48)38-20-27(45)40-29(34(49)43(8)9)24-13-11-10-12-14-24/h10-14,21-23,25-26,28-30,32,39,47H,15-20H2,1-9H3,(H,38,48)(H,40,45)(H2,41,42,51)/t25-,26?,28+,29+,30+,32?/m1/s1
• InChIKey: XWCLPSQFYKMARZ-XUBGCHDVSA-N
• XLogP: 1.69
• TPSA: 189.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide?

The IUPAC name of 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide (CID 143315731) is 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide.

What is the SMILES notation for 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide?

The canonical SMILES for 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide is CC(C)[C@H](NC(=O)NC(C)(C)C)C(=O)N1CC[C@H](C(C)C)[C@H]1C(O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide?

The InChIKey is XWCLPSQFYKMARZ-XUBGCHDVSA-N. The full InChI is InChI=1S/C37H59N7O7/c1-21(2)25-17-18-44(35(50)28(22(3)4)41-36(51)42-37(5,6)7)30(25)32(47)39-26(19-23-15-16-23)31(46)33(48)38-20-27(45)40-29(34(49)43(8)9)24-13-11-10-12-14-24/h10-14,21-23,25-26,28-30,32,39,47H,15-20H2,1-9H3,(H,38,48)(H,40,45)(H2,41,42,51)/t25-,26?,28+,29+,30+,32?/m1/s1.

What are the key properties of 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide?

3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide has a molecular weight of 713.92 g/mol, XLogP of 1.69, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(2S,3R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbutanoyl]-3-propan-2-ylpyrrolidin-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxobutanamide is sourced from PubChem (CID 143315731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).