[2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate

C30H42F2N4O3S — CID 143960119

About [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate

[2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate (PubChem CID 143960119) has the molecular formula C30H42F2N4O3S and a molecular weight of 576.75 g/mol. Its IUPAC name is [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate.

Molecular Properties

• Compound Name: [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate
• PubChem CID: 143960119
• Molecular Formula: C30H42F2N4O3S
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.29
• IUPAC Name: [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate
• SMILES: C=C(CCCc1ccc2c(c1)C(COC(N)=O)c1cccc(C(C)(CCC)NCCO)c1-2)NCCC(F)(F)SN
• InChI: InChI=1S/C30H42F2N4O3S/c1-4-13-29(3,36-16-17-37)26-10-6-9-22-25(19-39-28(33)38)24-18-21(11-12-23(24)27(22)26)8-5-7-20(2)35-15-14-30(31,32)40-34/h6,9-12,18,25,35-37H,2,4-5,7-8,13-17,19,34H2,1,3H3,(H2,33,38)
• InChIKey: PHYMVFUBUFKBQQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 122.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate?

The IUPAC name of [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate (CID 143960119) is [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate.

What is the SMILES notation for [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate?

The canonical SMILES for [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate is C=C(CCCc1ccc2c(c1)C(COC(N)=O)c1cccc(C(C)(CCC)NCCO)c1-2)NCCC(F)(F)SN.

What is the InChIKey of [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate?

The InChIKey is PHYMVFUBUFKBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N4O3S/c1-4-13-29(3,36-16-17-37)26-10-6-9-22-25(19-39-28(33)38)24-18-21(11-12-23(24)27(22)26)8-5-7-20(2)35-15-14-30(31,32)40-34/h6,9-12,18,25,35-37H,2,4-5,7-8,13-17,19,34H2,1,3H3,(H2,33,38).

What are the key properties of [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate?

[2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate has a molecular weight of 576.75 g/mol, XLogP of 5.51, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate is sourced from PubChem (CID 143960119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).