(1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

C29H36F2N4O4S — CID 144658217

About (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

(1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (PubChem CID 144658217) has the molecular formula C29H36F2N4O4S and a molecular weight of 574.69 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
• PubChem CID: 144658217
• Molecular Formula: C29H36F2N4O4S
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.24
• IUPAC Name: (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
• SMILES: CCCSc1nc(N=C2C[C@H]2c2ccc(F)c(F)c2)c2c(n1)N([C@@H]1C[C@H](OCCO)[C@@H](O)[C@H]1O)C/C=C\C[C@H]2C
• InChI: InChI=1S/C29H36F2N4O4S/c1-3-12-40-29-33-27(32-21-14-18(21)17-7-8-19(30)20(31)13-17)24-16(2)6-4-5-9-35(28(24)34-29)22-15-23(39-11-10-36)26(38)25(22)37/h4-5,7-8,13,16,18,22-23,25-26,36-38H,3,6,9-12,14-15H2,1-2H3/b5-4-,32-21?/t16-,18+,22-,23+,25+,26-/m1/s1
• InChIKey: VUHRKQGOYQXJRR-SEHMSPLHSA-N
• XLogP: 4.26
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?

The IUPAC name of (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (CID 144658217) is (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?

The canonical SMILES for (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is CCCSc1nc(N=C2C[C@H]2c2ccc(F)c(F)c2)c2c(n1)N([C@@H]1C[C@H](OCCO)[C@@H](O)[C@H]1O)C/C=C\C[C@H]2C.

What is the InChIKey of (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?

The InChIKey is VUHRKQGOYQXJRR-SEHMSPLHSA-N. The full InChI is InChI=1S/C29H36F2N4O4S/c1-3-12-40-29-33-27(32-21-14-18(21)17-7-8-19(30)20(31)13-17)24-16(2)6-4-5-9-35(28(24)34-29)22-15-23(39-11-10-36)26(38)25(22)37/h4-5,7-8,13,16,18,22-23,25-26,36-38H,3,6,9-12,14-15H2,1-2H3/b5-4-,32-21?/t16-,18+,22-,23+,25+,26-/m1/s1.

What are the key properties of (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?

(1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol has a molecular weight of 574.69 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 144658217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).