N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide

C39H51ClN4O8S — CID 140792990

About N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide

N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 140792990) has the molecular formula C39H51ClN4O8S and a molecular weight of 771.38 g/mol. Its IUPAC name is N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

• Compound Name: N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide
• PubChem CID: 140792990
• Molecular Formula: C39H51ClN4O8S
• Molecular Weight: 771.38 g/mol
• Exact Mass: 770.31
• IUPAC Name: N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide
• SMILES: CC(=O)NCCCCN(CCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)C(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C39H51ClN4O8S/c1-25(46)42-16-4-5-18-44(38(51)37(50)36(49)35(48)33(47)24-45)19-6-20-53-28-11-12-32(40)26(21-28)22-43-39(14-15-39)31-23-41-17-13-29(31)30-7-2-3-8-34(30)52-27-9-10-27/h2-3,7-8,11-13,17,21,23,27,33,35-37,43,45,47-50H,4-6,9-10,14-16,18-20,22,24H2,1H3,(H,42,46)
• InChIKey: YPFCZYPAFWMNAZ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 184.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.38
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide?

The IUPAC name of N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 140792990) is N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide.

What is the SMILES notation for N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide?

The canonical SMILES for N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide is CC(=O)NCCCCN(CCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)C(O)C(O)C(O)C(O)CO.

What is the InChIKey of N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide?

The InChIKey is YPFCZYPAFWMNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51ClN4O8S/c1-25(46)42-16-4-5-18-44(38(51)37(50)36(49)35(48)33(47)24-45)19-6-20-53-28-11-12-32(40)26(21-28)22-43-39(14-15-39)31-23-41-17-13-29(31)30-7-2-3-8-34(30)52-27-9-10-27/h2-3,7-8,11-13,17,21,23,27,33,35-37,43,45,47-50H,4-6,9-10,14-16,18-20,22,24H2,1H3,(H,42,46).

What are the key properties of N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide?

N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 771.38 g/mol, XLogP of 3.39, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidobutyl)-N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 140792990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).