[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate

C28H45N5O7S — CID 155289290

IUPAC[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
SMILESCCCCCc1ccc(-c2cn(CCC[C@@H]3CO[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C28H45N5O7S/c1-4-5-6-8-20-10-12-21(13-11-20)24-16-33(32-30-24)14-7-9-22-17-39-25(27(35)26(22)34)18-40-41(37,38)31-28(36)23(29)15-19(2)3/h10-13,16,19,22-23,25-27,34-35H,4-9,14-15,17-18,29H2,1-3H3,(H,31,36)/t22-,23+,25-,26+,27-/m1/s1
InChIKeyAPPGUXVTRIHQDP-GVPWJHIJSA-N
MW595.76 g/mol
LogP1.95
Rot. Bonds16

About [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate

[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (PubChem CID 155289290) has the molecular formula C28H45N5O7S and a molecular weight of 595.76 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
PubChem CID155289290
Molecular FormulaC28H45N5O7S
Molecular Weight595.76 g/mol
Exact Mass595.30
IUPAC Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
SMILESCCCCCc1ccc(-c2cn(CCC[C@@H]3CO[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2)cc1
InChIInChI=1S/C28H45N5O7S/c1-4-5-6-8-20-10-12-21(13-11-20)24-16-33(32-30-24)14-7-9-22-17-39-25(27(35)26(22)34)18-40-41(37,38)31-28(36)23(29)15-19(2)3/h10-13,16,19,22-23,25-27,34-35H,4-9,14-15,17-18,29H2,1-3H3,(H,31,36)/t22-,23+,25-,26+,27-/m1/s1
InChIKeyAPPGUXVTRIHQDP-GVPWJHIJSA-N
XLogP1.95
TPSA178.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (CID 155289290) is [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate is CCCCCc1ccc(-c2cn(CCC[C@@H]3CO[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2)cc1.
What is the InChIKey of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The InChIKey is APPGUXVTRIHQDP-GVPWJHIJSA-N. The full InChI is InChI=1S/C28H45N5O7S/c1-4-5-6-8-20-10-12-21(13-11-20)24-16-33(32-30-24)14-7-9-22-17-39-25(27(35)26(22)34)18-40-41(37,38)31-28(36)23(29)15-19(2)3/h10-13,16,19,22-23,25-27,34-35H,4-9,14-15,17-18,29H2,1-3H3,(H,31,36)/t22-,23+,25-,26+,27-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate has a molecular weight of 595.76 g/mol, XLogP of 1.95, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(4-pentylphenyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate is sourced from PubChem (CID 155289290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).