(2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

C35H42ClN3O8 — CID 129242556

IUPAC(2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
SMILESO=C(NCCCC(CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H42ClN3O8/c36-27-10-7-20(21(19-40)4-3-14-38-33(44)32-30(42)29(41)31(43)34(45)47-32)16-22(27)17-39-35(12-13-35)26-18-37-15-11-24(26)25-5-1-2-6-28(25)46-23-8-9-23/h1-2,5-7,10-11,15-16,18,21,23,29-32,34,39-43,45H,3-4,8-9,12-14,17,19H2,(H,38,44)/t21?,29-,30-,31+,32-,34?/m0/s1
InChIKeyXIDNSXNMOZCZLQ-CVMQYFNESA-N
MW668.19 g/mol
LogP2.49
Rot. Bonds14

About (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

(2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (PubChem CID 129242556) has the molecular formula C35H42ClN3O8 and a molecular weight of 668.19 g/mol. Its IUPAC name is (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
PubChem CID129242556
Molecular FormulaC35H42ClN3O8
Molecular Weight668.19 g/mol
Exact Mass667.27
IUPAC Name(2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
SMILESO=C(NCCCC(CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H42ClN3O8/c36-27-10-7-20(21(19-40)4-3-14-38-33(44)32-30(42)29(41)31(43)34(45)47-32)16-22(27)17-39-35(12-13-35)26-18-37-15-11-24(26)25-5-1-2-6-28(25)46-23-8-9-23/h1-2,5-7,10-11,15-16,18,21,23,29-32,34,39-43,45H,3-4,8-9,12-14,17,19H2,(H,38,44)/t21?,29-,30-,31+,32-,34?/m0/s1
InChIKeyXIDNSXNMOZCZLQ-CVMQYFNESA-N
XLogP2.49
TPSA173.63 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.19
LogP ≤ 52.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol
CID 129257766
1-[(5R)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242060
1-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241719
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
6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
CID 175607758
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
N-(2-amino-2-oxoethyl)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129242730
5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129242140
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
CID 129241771
N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
CID 140792903
4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
CID 139424228
N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide
CID 140793035

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (CID 129242556) is (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is O=C(NCCCC(CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?
The InChIKey is XIDNSXNMOZCZLQ-CVMQYFNESA-N. The full InChI is InChI=1S/C35H42ClN3O8/c36-27-10-7-20(21(19-40)4-3-14-38-33(44)32-30(42)29(41)31(43)34(45)47-32)16-22(27)17-39-35(12-13-35)26-18-37-15-11-24(26)25-5-1-2-6-28(25)46-23-8-9-23/h1-2,5-7,10-11,15-16,18,21,23,29-32,34,39-43,45H,3-4,8-9,12-14,17,19H2,(H,38,44)/t21?,29-,30-,31+,32-,34?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?
(2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide has a molecular weight of 668.19 g/mol, XLogP of 2.49, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-5-hydroxypentyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is sourced from PubChem (CID 129242556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).