[(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C19H30N6O4 — CID 168911667

IUPAC[(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESC/N=C(/C=C(\N)COC)C(=O)Nc1cc(C2CC[C@@H](OC(=O)NC(C)C)C2)[nH]n1
InChIInChI=1S/C19H30N6O4/c1-11(2)22-19(27)29-14-6-5-12(7-14)15-9-17(25-24-15)23-18(26)16(21-3)8-13(20)10-28-4/h8-9,11-12,14H,5-7,10,20H2,1-4H3,(H,22,27)(H2,23,24,25,26)/b13-8-,21-16-/t12?,14-/m1/s1
InChIKeyYMRZYRORJAHRNU-DCTSGCJRSA-N
MW406.49 g/mol
LogP1.68
Rot. Bonds8

About [(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 168911667) has the molecular formula C19H30N6O4 and a molecular weight of 406.49 g/mol. Its IUPAC name is [(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID168911667
Molecular FormulaC19H30N6O4
Molecular Weight406.49 g/mol
Exact Mass406.23
IUPAC Name[(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESC/N=C(/C=C(\N)COC)C(=O)Nc1cc(C2CC[C@@H](OC(=O)NC(C)C)C2)[nH]n1
InChIInChI=1S/C19H30N6O4/c1-11(2)22-19(27)29-14-6-5-12(7-14)15-9-17(25-24-15)23-18(26)16(21-3)8-13(20)10-28-4/h8-9,11-12,14H,5-7,10,20H2,1-4H3,(H,22,27)(H2,23,24,25,26)/b13-8-,21-16-/t12?,14-/m1/s1
InChIKeyYMRZYRORJAHRNU-DCTSGCJRSA-N
XLogP1.68
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 168911667) is [(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is C/N=C(/C=C(\N)COC)C(=O)Nc1cc(C2CC[C@@H](OC(=O)NC(C)C)C2)[nH]n1.
What is the InChIKey of [(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is YMRZYRORJAHRNU-DCTSGCJRSA-N. The full InChI is InChI=1S/C19H30N6O4/c1-11(2)22-19(27)29-14-6-5-12(7-14)15-9-17(25-24-15)23-18(26)16(21-3)8-13(20)10-28-4/h8-9,11-12,14H,5-7,10,20H2,1-4H3,(H,22,27)(H2,23,24,25,26)/b13-8-,21-16-/t12?,14-/m1/s1.
What are the key properties of [(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 406.49 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-[3-[[(Z)-4-amino-5-methoxy-2-methyliminopent-3-enoyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 168911667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).