5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide

C47H65Cl2N5O14 — CID 129241770

IUPAC5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide
SMILESO=C(CCN(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1cc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C47H65Cl2N5O14/c48-33-20-28(21-53-47(14-15-47)32-22-50-16-11-30(32)31-6-2-3-7-39(31)68-29-9-10-29)34(49)19-27(33)5-1-4-8-42(63)54(17-12-40(61)51-23-35(57)43(64)45(66)37(59)25-55)18-13-41(62)52-24-36(58)44(65)46(67)38(60)26-56/h2-3,6-7,11,16,19-20,22,29,35-38,43-46,53,55-60,64-67H,1,4-5,8-10,12-15,17-18,21,23-26H2,(H,51,61)(H,52,62)/t35-,36-,37+,38+,43+,44+,45+,46+/m0/s1
InChIKeyIRGPBFGCDKXSNE-FTQBHVHLSA-N
MW994.96 g/mol
LogP-0.20
Rot. Bonds30

About 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide

5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide (PubChem CID 129241770) has the molecular formula C47H65Cl2N5O14 and a molecular weight of 994.96 g/mol. Its IUPAC name is 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide.

Molecular Properties

Compound Name5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide
PubChem CID129241770
Molecular FormulaC47H65Cl2N5O14
Molecular Weight994.96 g/mol
Exact Mass993.39
IUPAC Name5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide
SMILESO=C(CCN(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1cc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C47H65Cl2N5O14/c48-33-20-28(21-53-47(14-15-47)32-22-50-16-11-30(32)31-6-2-3-7-39(31)68-29-9-10-29)34(49)19-27(33)5-1-4-8-42(63)54(17-12-40(61)51-23-35(57)43(64)45(66)37(59)25-55)18-13-41(62)52-24-36(58)44(65)46(67)38(60)26-56/h2-3,6-7,11,16,19-20,22,29,35-38,43-46,53,55-60,64-67H,1,4-5,8-10,12-15,17-18,21,23-26H2,(H,51,61)(H,52,62)/t35-,36-,37+,38+,43+,44+,45+,46+/m0/s1
InChIKeyIRGPBFGCDKXSNE-FTQBHVHLSA-N
XLogP-0.20
TPSA314.96 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.96
LogP ≤ 5-0.20
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide?
The IUPAC name of 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide (CID 129241770) is 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide.
What is the SMILES notation for 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide?
The canonical SMILES for 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide is O=C(CCN(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1cc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide?
The InChIKey is IRGPBFGCDKXSNE-FTQBHVHLSA-N. The full InChI is InChI=1S/C47H65Cl2N5O14/c48-33-20-28(21-53-47(14-15-47)32-22-50-16-11-30(32)31-6-2-3-7-39(31)68-29-9-10-29)34(49)19-27(33)5-1-4-8-42(63)54(17-12-40(61)51-23-35(57)43(64)45(66)37(59)25-55)18-13-41(62)52-24-36(58)44(65)46(67)38(60)26-56/h2-3,6-7,11,16,19-20,22,29,35-38,43-46,53,55-60,64-67H,1,4-5,8-10,12-15,17-18,21,23-26H2,(H,51,61)(H,52,62)/t35-,36-,37+,38+,43+,44+,45+,46+/m0/s1.
What are the key properties of 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide?
5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide has a molecular weight of 994.96 g/mol, XLogP of -0.20, 30 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N,N-bis[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]pentanamide is sourced from PubChem (CID 129241770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).