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

C24H42ClN5O5S — CID 58667958

IUPAC(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3cc(C(C)C)nn3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42ClN5O5S/c1-13(2)17-12-30(29-28-17)11-5-6-15-7-8-16(26-10-9-15)23(34)27-18(14(3)25)22-20(32)19(31)21(33)24(35-22)36-4/h12-16,18-22,24,26,31-33H,5-11H2,1-4H3,(H,27,34)/t14-,15-,16-,18+,19-,20+,21+,22+,24+/m0/s1
InChIKeyXHIPYLIGFOVFSW-RZVLZBEMSA-N
MW548.15 g/mol
LogP1.22
Rot. Bonds10

About (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-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,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide (PubChem CID 58667958) has the molecular formula C24H42ClN5O5S and a molecular weight of 548.15 g/mol. Its IUPAC name is (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-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,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide
PubChem CID58667958
Molecular FormulaC24H42ClN5O5S
Molecular Weight548.15 g/mol
Exact Mass547.26
IUPAC Name(2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3cc(C(C)C)nn3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42ClN5O5S/c1-13(2)17-12-30(29-28-17)11-5-6-15-7-8-16(26-10-9-15)23(34)27-18(14(3)25)22-20(32)19(31)21(33)24(35-22)36-4/h12-16,18-22,24,26,31-33H,5-11H2,1-4H3,(H,27,34)/t14-,15-,16-,18+,19-,20+,21+,22+,24+/m0/s1
InChIKeyXHIPYLIGFOVFSW-RZVLZBEMSA-N
XLogP1.22
TPSA141.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.15
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-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,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide (CID 58667958) is (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-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,4S,5R,6R)-3,4,5-trihydroxy-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,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide is CS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC[C@H](CCCn3cc(C(C)C)nn3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide?
The InChIKey is XHIPYLIGFOVFSW-RZVLZBEMSA-N. The full InChI is InChI=1S/C24H42ClN5O5S/c1-13(2)17-12-30(29-28-17)11-5-6-15-7-8-16(26-10-9-15)23(34)27-18(14(3)25)22-20(32)19(31)21(33)24(35-22)36-4/h12-16,18-22,24,26,31-33H,5-11H2,1-4H3,(H,27,34)/t14-,15-,16-,18+,19-,20+,21+,22+,24+/m0/s1.
What are the key properties of (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-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,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide has a molecular weight of 548.15 g/mol, XLogP of 1.22, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 58667958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).