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

C16H29N5O4 — CID 154812738

IUPACN-[(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
SMILESCOCC(=O)N[C@H]1CN(C)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O
InChIInChI=1S/C16H29N5O4/c1-10(2)17-16(24)18-11-5-12-7-20(3)8-13(15(23)21(12)6-11)19-14(22)9-25-4/h10-13H,5-9H2,1-4H3,(H,19,22)(H2,17,18,24)/t11-,12-,13-/m0/s1
InChIKeySAYQECXJFISRFI-AVGNSLFASA-N
MW355.44 g/mol
LogP-1.26
Rot. Bonds5

About 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

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 (PubChem CID 154812738) has the molecular formula C16H29N5O4 and a molecular weight of 355.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154812738
Molecular FormulaC16H29N5O4
Molecular Weight355.44 g/mol
Exact Mass355.22
IUPAC NameN-[(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
SMILESCOCC(=O)N[C@H]1CN(C)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O
InChIInChI=1S/C16H29N5O4/c1-10(2)17-16(24)18-11-5-12-7-20(3)8-13(15(23)21(12)6-11)19-14(22)9-25-4/h10-13H,5-9H2,1-4H3,(H,19,22)(H2,17,18,24)/t11-,12-,13-/m0/s1
InChIKeySAYQECXJFISRFI-AVGNSLFASA-N
XLogP-1.26
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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)-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-[(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-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
CID 171155622
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
CID 171155630
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
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
2-methoxy-N-(1-methylazetidin-3-yl)acetamide
CID 23557883
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-[(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-[[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N[C@H]1CN(C)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is SAYQECXJFISRFI-AVGNSLFASA-N. The full InChI is InChI=1S/C16H29N5O4/c1-10(2)17-16(24)18-11-5-12-7-20(3)8-13(15(23)21(12)6-11)19-14(22)9-25-4/h10-13H,5-9H2,1-4H3,(H,19,22)(H2,17,18,24)/t11-,12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 355.44 g/mol, XLogP of -1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154812738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).