N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide

C19H28N6O3 — CID 75536486

IUPACN-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
SMILESCn1ccnc1CN(Cc1nccn1C)[C@@H]1CO[C@H](CNC(=O)C2CC2)[C@H]1O
InChIInChI=1S/C19H28N6O3/c1-23-7-5-20-16(23)10-25(11-17-21-6-8-24(17)2)14-12-28-15(18(14)26)9-22-19(27)13-3-4-13/h5-8,13-15,18,26H,3-4,9-12H2,1-2H3,(H,22,27)/t14-,15-,18+/m1/s1
InChIKeyPWFSGGJUIIABES-RKVPGOIHSA-N
MW388.47 g/mol
LogP-0.19
Rot. Bonds8

About N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide

N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 75536486) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
PubChem CID75536486
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC NameN-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
SMILESCn1ccnc1CN(Cc1nccn1C)[C@@H]1CO[C@H](CNC(=O)C2CC2)[C@H]1O
InChIInChI=1S/C19H28N6O3/c1-23-7-5-20-16(23)10-25(11-17-21-6-8-24(17)2)14-12-28-15(18(14)26)9-22-19(27)13-3-4-13/h5-8,13-15,18,26H,3-4,9-12H2,1-2H3,(H,22,27)/t14-,15-,18+/m1/s1
InChIKeyPWFSGGJUIIABES-RKVPGOIHSA-N
XLogP-0.19
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide (CID 75536486) is N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide is Cn1ccnc1CN(Cc1nccn1C)[C@@H]1CO[C@H](CNC(=O)C2CC2)[C@H]1O.
What is the InChIKey of N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is PWFSGGJUIIABES-RKVPGOIHSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-23-7-5-20-16(23)10-25(11-17-21-6-8-24(17)2)14-12-28-15(18(14)26)9-22-19(27)13-3-4-13/h5-8,13-15,18,26H,3-4,9-12H2,1-2H3,(H,22,27)/t14-,15-,18+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide?
N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 388.47 g/mol, XLogP of -0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[bis[(1-methylimidazol-2-yl)methyl]amino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 75536486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).