(2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide

C37H55Cl2N5O7 — CID 143101749

About (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide

(2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 143101749) has the molecular formula C37H55Cl2N5O7 and a molecular weight of 752.78 g/mol. Its IUPAC name is (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 143101749
• Molecular Formula: C37H55Cl2N5O7
• Molecular Weight: 752.78 g/mol
• Exact Mass: 751.35
• IUPAC Name: (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1CN(C(=O)[C@@H](NC(=O)N[C@H](C(O)OC(C)(C)C)C(C)(C)C)C2Cc3ccccc3C2)[C@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)[C@H]1C(Cl)Cl
• InChI: InChI=1S/C37H55Cl2N5O7/c1-19-18-44(27(25(19)30(38)39)32(47)41-24(28(45)31(40)46)15-20-11-10-12-20)33(48)26(23-16-21-13-8-9-14-22(21)17-23)42-35(50)43-29(36(2,3)4)34(49)51-37(5,6)7/h8-9,13-14,19-20,23-27,29-30,34,49H,10-12,15-18H2,1-7H3,(H2,40,46)(H,41,47)(H2,42,43,50)/t19-,24?,25-,26-,27-,29+,34?/m0/s1
• InChIKey: JVFFAUQWQJIPKJ-DBNDMEFRSA-N
• XLogP: 3.61
• TPSA: 180.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.78
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide (CID 143101749) is (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide is C[C@H]1CN(C(=O)[C@@H](NC(=O)N[C@H](C(O)OC(C)(C)C)C(C)(C)C)C2Cc3ccccc3C2)[C@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)[C@H]1C(Cl)Cl.

What is the InChIKey of (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is JVFFAUQWQJIPKJ-DBNDMEFRSA-N. The full InChI is InChI=1S/C37H55Cl2N5O7/c1-19-18-44(27(25(19)30(38)39)32(47)41-24(28(45)31(40)46)15-20-11-10-12-20)33(48)26(23-16-21-13-8-9-14-22(21)17-23)42-35(50)43-29(36(2,3)4)34(49)51-37(5,6)7/h8-9,13-14,19-20,23-27,29-30,34,49H,10-12,15-18H2,1-7H3,(H2,40,46)(H,41,47)(H2,42,43,50)/t19-,24?,25-,26-,27-,29+,34?/m0/s1.

What are the key properties of (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide?

(2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 752.78 g/mol, XLogP of 3.61, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(dichloromethyl)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamoylamino]acetyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143101749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).