(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide

C24H42ClN5O4S — CID 143231090

IUPAC(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide
SMILESCS[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3cc(C(C)C)nn3)CCN2)[C@H](C)Cl)O1
InChIInChI=1S/C24H42ClN5O4S/c1-14(2)18-13-30(29-28-18)11-5-6-16-7-8-17(26-10-9-16)24(33)27-21(15(3)25)23-22(32)19(31)12-20(34-23)35-4/h13-17,19-23,26,31-32H,5-12H2,1-4H3,(H,27,33)/t15-,16-,17-,19+,20+,21+,22+,23+/m0/s1
InChIKeyXIXRVMYISVHOBT-OFKCIZAMSA-N
MW532.15 g/mol
LogP2.25
Rot. Bonds10

About (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide

(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide (PubChem CID 143231090) has the molecular formula C24H42ClN5O4S and a molecular weight of 532.15 g/mol. Its IUPAC name is (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide
PubChem CID143231090
Molecular FormulaC24H42ClN5O4S
Molecular Weight532.15 g/mol
Exact Mass531.26
IUPAC Name(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide
SMILESCS[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3cc(C(C)C)nn3)CCN2)[C@H](C)Cl)O1
InChIInChI=1S/C24H42ClN5O4S/c1-14(2)18-13-30(29-28-18)11-5-6-16-7-8-17(26-10-9-16)24(33)27-21(15(3)25)23-22(32)19(31)12-20(34-23)35-4/h13-17,19-23,26,31-32H,5-12H2,1-4H3,(H,27,33)/t15-,16-,17-,19+,20+,21+,22+,23+/m0/s1
InChIKeyXIXRVMYISVHOBT-OFKCIZAMSA-N
XLogP2.25
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.15
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide?
The IUPAC name of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide (CID 143231090) is (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide is CS[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3cc(C(C)C)nn3)CCN2)[C@H](C)Cl)O1.
What is the InChIKey of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide?
The InChIKey is XIXRVMYISVHOBT-OFKCIZAMSA-N. The full InChI is InChI=1S/C24H42ClN5O4S/c1-14(2)18-13-30(29-28-18)11-5-6-16-7-8-17(26-10-9-16)24(33)27-21(15(3)25)23-22(32)19(31)12-20(34-23)35-4/h13-17,19-23,26,31-32H,5-12H2,1-4H3,(H,27,33)/t15-,16-,17-,19+,20+,21+,22+,23+/m0/s1.
What are the key properties of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide?
(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide has a molecular weight of 532.15 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 143231090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).