1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

C41H52Cl2N4O9 — CID 129241552

About 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 129241552) has the molecular formula C41H52Cl2N4O9 and a molecular weight of 815.79 g/mol. Its IUPAC name is 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

• Compound Name: 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
• PubChem CID: 129241552
• Molecular Formula: C41H52Cl2N4O9
• Molecular Weight: 815.79 g/mol
• Exact Mass: 814.31
• IUPAC Name: 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
• SMILES: O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC1CCN(C(=O)CCCCc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2Cl)CC1
• InChI: InChI=1S/C41H52Cl2N4O9/c42-32-20-26(24-55-41(14-15-41)31-21-44-16-11-29(31)30-6-2-3-7-36(30)56-28-9-10-28)33(43)19-25(32)5-1-4-8-37(51)47-17-12-27(13-18-47)46-40(54)45-22-34(49)38(52)39(53)35(50)23-48/h2-3,6-7,11,16,19-21,27-28,34-35,38-39,48-50,52-53H,1,4-5,8-10,12-15,17-18,22-24H2,(H2,45,46,54)/t34-,35+,38+,39+/m0/s1
• InChIKey: HZXMGWGUEZQWOD-BGZPVFPPSA-N
• XLogP: 4.24
• TPSA: 193.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.79
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

The IUPAC name of 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 129241552) is 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

What is the SMILES notation for 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

The canonical SMILES for 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC1CCN(C(=O)CCCCc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2Cl)CC1.

What is the InChIKey of 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

The InChIKey is HZXMGWGUEZQWOD-BGZPVFPPSA-N. The full InChI is InChI=1S/C41H52Cl2N4O9/c42-32-20-26(24-55-41(14-15-41)31-21-44-16-11-29(31)30-6-2-3-7-36(30)56-28-9-10-28)33(43)19-25(32)5-1-4-8-37(51)47-17-12-27(13-18-47)46-40(54)45-22-34(49)38(52)39(53)35(50)23-48/h2-3,6-7,11,16,19-21,27-28,34-35,38-39,48-50,52-53H,1,4-5,8-10,12-15,17-18,22-24H2,(H2,45,46,54)/t34-,35+,38+,39+/m0/s1.

What are the key properties of 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?

1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 815.79 g/mol, XLogP of 4.24, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 129241552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).