(2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

C30H33Cl2N5O7 — CID 156637375

IUPAC(2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCOc1cc(C#N)cc(N(C(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@H]2OC)[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C30H33Cl2N5O7/c1-42-19-10-16(13-33)9-18(12-19)37(23-5-3-4-6-24(23)39)30(41)29-28(43-2)26(27(40)25(15-38)44-29)36-14-22(34-35-36)17-7-8-20(31)21(32)11-17/h7-12,14,23-29,38-40H,3-6,15H2,1-2H3/t23-,24-,25+,26-,27-,28+,29+/m0/s1
InChIKeyYIGOAPNQKXCSLE-VHUHOHQYSA-N
MW646.53 g/mol
LogP3.15
Rot. Bonds8

About (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (PubChem CID 156637375) has the molecular formula C30H33Cl2N5O7 and a molecular weight of 646.53 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
PubChem CID156637375
Molecular FormulaC30H33Cl2N5O7
Molecular Weight646.53 g/mol
Exact Mass645.18
IUPAC Name(2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCOc1cc(C#N)cc(N(C(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@H]2OC)[C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C30H33Cl2N5O7/c1-42-19-10-16(13-33)9-18(12-19)37(23-5-3-4-6-24(23)39)30(41)29-28(43-2)26(27(40)25(15-38)44-29)36-14-22(34-35-36)17-7-8-20(31)21(32)11-17/h7-12,14,23-29,38-40H,3-6,15H2,1-2H3/t23-,24-,25+,26-,27-,28+,29+/m0/s1
InChIKeyYIGOAPNQKXCSLE-VHUHOHQYSA-N
XLogP3.15
TPSA163.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (CID 156637375) is (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is COc1cc(C#N)cc(N(C(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@H]2OC)[C@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The InChIKey is YIGOAPNQKXCSLE-VHUHOHQYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O7/c1-42-19-10-16(13-33)9-18(12-19)37(23-5-3-4-6-24(23)39)30(41)29-28(43-2)26(27(40)25(15-38)44-29)36-14-22(34-35-36)17-7-8-20(31)21(32)11-17/h7-12,14,23-29,38-40H,3-6,15H2,1-2H3/t23-,24-,25+,26-,27-,28+,29+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
(2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide has a molecular weight of 646.53 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is sourced from PubChem (CID 156637375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).