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

C26H41N7O8S — CID 155289297

IUPAC[(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)NCc3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H41N7O8S/c1-17(2)11-21(27)25(36)31-42(38,39)41-16-22-24(35)23(34)19(15-40-22)9-6-10-33-14-20(30-32-33)13-29-26(37)28-12-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,34-35H,6,9-13,15-16,27H2,1-2H3,(H,31,36)(H2,28,29,37)/t19-,21+,22-,23+,24-/m1/s1
InChIKeyBUJGEMBLEXNUBK-MENZVKOBSA-N
MW611.72 g/mol
LogP-0.45
Rot. Bonds15

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

[(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (PubChem CID 155289297) has the molecular formula C26H41N7O8S and a molecular weight of 611.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
PubChem CID155289297
Molecular FormulaC26H41N7O8S
Molecular Weight611.72 g/mol
Exact Mass611.27
IUPAC Name[(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)NCc3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H41N7O8S/c1-17(2)11-21(27)25(36)31-42(38,39)41-16-22-24(35)23(34)19(15-40-22)9-6-10-33-14-20(30-32-33)13-29-26(37)28-12-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,34-35H,6,9-13,15-16,27H2,1-2H3,(H,31,36)(H2,28,29,37)/t19-,21+,22-,23+,24-/m1/s1
InChIKeyBUJGEMBLEXNUBK-MENZVKOBSA-N
XLogP-0.45
TPSA220.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The IUPAC name of [(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (CID 155289297) is [(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate is CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)NCc3ccccc3)nn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The InChIKey is BUJGEMBLEXNUBK-MENZVKOBSA-N. The full InChI is InChI=1S/C26H41N7O8S/c1-17(2)11-21(27)25(36)31-42(38,39)41-16-22-24(35)23(34)19(15-40-22)9-6-10-33-14-20(30-32-33)13-29-26(37)28-12-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,34-35H,6,9-13,15-16,27H2,1-2H3,(H,31,36)(H2,28,29,37)/t19-,21+,22-,23+,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
[(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate has a molecular weight of 611.72 g/mol, XLogP of -0.45, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-[3-[4-[(benzylcarbamoylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate is sourced from PubChem (CID 155289297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).