bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid

C48H90N8O12S3 — CID 169490696

About bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid

bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid (PubChem CID 169490696) has the molecular formula C48H90N8O12S3 and a molecular weight of 1067.49 g/mol. Its IUPAC name is bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid.

Molecular Properties

• Compound Name: bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid
• PubChem CID: 169490696
• Molecular Formula: C48H90N8O12S3
• Molecular Weight: 1067.49 g/mol
• Exact Mass: 1066.58
• IUPAC Name: bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid
• SMILES: CCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C.CCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C.O=S(=O)(O)O
• InChI: InChI=1S/2C24H44N4O4S.H2O4S/c2*1-6-14-32-23(31)27-20(24(4,5)33-16(2)3)22(30)28-13-7-8-19(28)21(29)26-15-17-9-11-18(25)12-10-17;1-5(2,3)4/h2*16-20H,6-15,25H2,1-5H3,(H,26,29)(H,27,31);(H2,1,2,3,4)/t2*17?,18?,19-,20+;/m00./s1
• InChIKey: ZMSGBALTLAIWCV-NCAPINCQSA-N
• XLogP: 5.42
• TPSA: 302.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1067.49
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid?

The IUPAC name of bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid (CID 169490696) is bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid.

What is the SMILES notation for bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid?

The canonical SMILES for bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid is CCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C.CCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C.O=S(=O)(O)O.

What is the InChIKey of bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid?

The InChIKey is ZMSGBALTLAIWCV-NCAPINCQSA-N. The full InChI is InChI=1S/2C24H44N4O4S.H2O4S/c2*1-6-14-32-23(31)27-20(24(4,5)33-16(2)3)22(30)28-13-7-8-19(28)21(29)26-15-17-9-11-18(25)12-10-17;1-5(2,3)4/h2*16-20H,6-15,25H2,1-5H3,(H,26,29)(H,27,31);(H2,1,2,3,4)/t2*17?,18?,19-,20+;/m00./s1.

What are the key properties of bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid?

bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid has a molecular weight of 1067.49 g/mol, XLogP of 5.42, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(propyl N-[(2R)-1-[(2S)-2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate);sulfuric acid is sourced from PubChem (CID 169490696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).