N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide

C21H33N7O3 — CID 154812697

IUPACN-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cncn3C)C[C@H](NC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C21H33N7O3/c1-13(2)23-21(31)24-15-6-16-9-27(10-17-7-22-12-26(17)3)11-18(20(30)28(16)8-15)25-19(29)14-4-5-14/h7,12-16,18H,4-6,8-11H2,1-3H3,(H,25,29)(H2,23,24,31)/t15-,16-,18-/m0/s1
InChIKeyLMTZUWUKWREYSE-BQFCYCMXSA-N
MW431.54 g/mol
LogP-0.19
Rot. Bonds6

About N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide

N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide (PubChem CID 154812697) has the molecular formula C21H33N7O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
PubChem CID154812697
Molecular FormulaC21H33N7O3
Molecular Weight431.54 g/mol
Exact Mass431.26
IUPAC NameN-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cncn3C)C[C@H](NC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C21H33N7O3/c1-13(2)23-21(31)24-15-6-16-9-27(10-17-7-22-12-26(17)3)11-18(20(30)28(16)8-15)25-19(29)14-4-5-14/h7,12-16,18H,4-6,8-11H2,1-3H3,(H,25,29)(H2,23,24,31)/t15-,16-,18-/m0/s1
InChIKeyLMTZUWUKWREYSE-BQFCYCMXSA-N
XLogP-0.19
TPSA111.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3S,7S,8aS)-2-[(3-methylimidazol-4-yl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155592
N-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
CID 154812686
N-[(4S,8S,9aS)-2-[2-(oxan-4-yl)ethyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
CID 154812682
N-[(4S,8S,9aS)-5-oxo-8-(propan-2-ylcarbamoylamino)-2-(pyrimidin-5-ylmethyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide
CID 154812761
N-[[(3S,7S,8aS)-7-acetamido-2-[(3-methylimidazol-4-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155555
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-4-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155574
N-[(4S,8S,9aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide
CID 154812732
N-[(4S,8S,9aS)-2-(3,3-dimethylbutyl)-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide
CID 154812746
N-[(4S,8S,9aS)-2-methyl-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide
CID 154812738
N-[[(3S,7S,8aS)-2-(cyclopropylmethyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155602
N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155588
N-[[(3S,7S,8aS)-2-(cyclohexylmethyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155601

Frequently Asked Questions

What is the IUPAC name of N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide (CID 154812697) is N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide is CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cncn3C)C[C@H](NC(=O)C3CC3)C(=O)N2C1.
What is the InChIKey of N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
The InChIKey is LMTZUWUKWREYSE-BQFCYCMXSA-N. The full InChI is InChI=1S/C21H33N7O3/c1-13(2)23-21(31)24-15-6-16-9-27(10-17-7-22-12-26(17)3)11-18(20(30)28(16)8-15)25-19(29)14-4-5-14/h7,12-16,18H,4-6,8-11H2,1-3H3,(H,25,29)(H2,23,24,31)/t15-,16-,18-/m0/s1.
What are the key properties of N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide has a molecular weight of 431.54 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,8S,9aS)-2-[(3-methylimidazol-4-yl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 154812697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).