1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea

C37H49ClN4O6 — CID 129267186

About 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea

1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea (PubChem CID 129267186) has the molecular formula C37H49ClN4O6 and a molecular weight of 681.27 g/mol. Its IUPAC name is 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea.

Molecular Properties

• Compound Name: 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea
• PubChem CID: 129267186
• Molecular Formula: C37H49ClN4O6
• Molecular Weight: 681.27 g/mol
• Exact Mass: 680.33
• IUPAC Name: 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea
• SMILES: C[C@@H](CCCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C37H49ClN4O6/c1-24(6-4-5-17-40-36(47)41-23-33(45)35(46)32(44)14-19-43)25-9-12-31(38)26(20-25)21-42-37(15-16-37)30-22-39-18-13-28(30)29-7-2-3-8-34(29)48-27-10-11-27/h2-3,7-9,12-13,18,20,22,24,27,32-33,35,42-46H,4-6,10-11,14-17,19,21,23H2,1H3,(H2,40,41,47)/t24-,32+,33-,35-/m0/s1
• InChIKey: KNJQQBPMHPPALN-ILCZOMEGSA-N
• XLogP: 4.76
• TPSA: 156.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.27
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

The IUPAC name of 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea (CID 129267186) is 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea.

What is the SMILES notation for 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

The canonical SMILES for 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea is C[C@@H](CCCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)CCO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

The InChIKey is KNJQQBPMHPPALN-ILCZOMEGSA-N. The full InChI is InChI=1S/C37H49ClN4O6/c1-24(6-4-5-17-40-36(47)41-23-33(45)35(46)32(44)14-19-43)25-9-12-31(38)26(20-25)21-42-37(15-16-37)30-22-39-18-13-28(30)29-7-2-3-8-34(29)48-27-10-11-27/h2-3,7-9,12-13,18,20,22,24,27,32-33,35,42-46H,4-6,10-11,14-17,19,21,23H2,1H3,(H2,40,41,47)/t24-,32+,33-,35-/m0/s1.

What are the key properties of 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea?

1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea has a molecular weight of 681.27 g/mol, XLogP of 4.76, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea is sourced from PubChem (CID 129267186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).