N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide

C19H30N6O3 — CID 75536480

IUPACN-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC[C@H]1OC[C@@H](N(Cc2cnc[nH]2)Cc2cnc[nH]2)[C@@H]1O
InChIInChI=1S/C19H30N6O3/c1-19(2,3)4-17(26)22-7-16-18(27)15(10-28-16)25(8-13-5-20-11-23-13)9-14-6-21-12-24-14/h5-6,11-12,15-16,18,27H,4,7-10H2,1-3H3,(H,20,23)(H,21,24)(H,22,26)/t15-,16-,18+/m1/s1
InChIKeyMXNBULIPGVBDMX-NUJGCVRESA-N
MW390.49 g/mol
LogP0.82
Rot. Bonds8

About N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide

N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide (PubChem CID 75536480) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide
PubChem CID75536480
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC NameN-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC[C@H]1OC[C@@H](N(Cc2cnc[nH]2)Cc2cnc[nH]2)[C@@H]1O
InChIInChI=1S/C19H30N6O3/c1-19(2,3)4-17(26)22-7-16-18(27)15(10-28-16)25(8-13-5-20-11-23-13)9-14-6-21-12-24-14/h5-6,11-12,15-16,18,27H,4,7-10H2,1-3H3,(H,20,23)(H,21,24)(H,22,26)/t15-,16-,18+/m1/s1
InChIKeyMXNBULIPGVBDMX-NUJGCVRESA-N
XLogP0.82
TPSA119.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide (CID 75536480) is N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC[C@H]1OC[C@@H](N(Cc2cnc[nH]2)Cc2cnc[nH]2)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide?
The InChIKey is MXNBULIPGVBDMX-NUJGCVRESA-N. The full InChI is InChI=1S/C19H30N6O3/c1-19(2,3)4-17(26)22-7-16-18(27)15(10-28-16)25(8-13-5-20-11-23-13)9-14-6-21-12-24-14/h5-6,11-12,15-16,18,27H,4,7-10H2,1-3H3,(H,20,23)(H,21,24)(H,22,26)/t15-,16-,18+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide?
N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide has a molecular weight of 390.49 g/mol, XLogP of 0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 75536480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).