(2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane

C62H82Cl2N8O10 — CID 159313002

About (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane

(2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane (PubChem CID 159313002) has the molecular formula C62H82Cl2N8O10 and a molecular weight of 1170.29 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane
• PubChem CID: 159313002
• Molecular Formula: C62H82Cl2N8O10
• Molecular Weight: 1170.29 g/mol
• Exact Mass: 1168.55
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc3c(c2)OCO3)c1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc3c(c2)OCO3)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.ClCCl
• InChI: InChI=1S/C33H44N4O6.C28H36N4O4.CH2Cl2/c1-21(36(5)32(40)43-33(2,3)4)30(38)35-29(22-10-7-6-8-11-22)31(39)37-15-9-12-26(37)25-16-24(18-34-19-25)23-13-14-27-28(17-23)42-20-41-27;1-18(29-2)27(33)31-26(19-7-4-3-5-8-19)28(34)32-12-6-9-23(32)22-13-21(15-30-16-22)20-10-11-24-25(14-20)36-17-35-24;2-1-3/h13-14,16-19,21-22,26,29H,6-12,15,20H2,1-5H3,(H,35,38);10-11,13-16,18-19,23,26,29H,3-9,12,17H2,1-2H3,(H,31,33);1H2/t21-,26-,29-;18-,23-,26-;/m00./s1
• InChIKey: LCUALZLAVMNDPX-AQPMQENKSA-N
• XLogP: 10.70
• TPSA: 203.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.29
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane (CID 159313002) is (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc3c(c2)OCO3)c1)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccc3c(c2)OCO3)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.ClCCl.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane?

The InChIKey is LCUALZLAVMNDPX-AQPMQENKSA-N. The full InChI is InChI=1S/C33H44N4O6.C28H36N4O4.CH2Cl2/c1-21(36(5)32(40)43-33(2,3)4)30(38)35-29(22-10-7-6-8-11-22)31(39)37-15-9-12-26(37)25-16-24(18-34-19-25)23-13-14-27-28(17-23)42-20-41-27;1-18(29-2)27(33)31-26(19-7-4-3-5-8-19)28(34)32-12-6-9-23(32)22-13-21(15-30-16-22)20-10-11-24-25(14-20)36-17-35-24;2-1-3/h13-14,16-19,21-22,26,29H,6-12,15,20H2,1-5H3,(H,35,38);10-11,13-16,18-19,23,26,29H,3-9,12,17H2,1-2H3,(H,31,33);1H2/t21-,26-,29-;18-,23-,26-;/m00./s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane?

(2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane has a molecular weight of 1170.29 g/mol, XLogP of 10.70, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;dichloromethane is sourced from PubChem (CID 159313002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).