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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

C20H32N6O5 — CID 154812732

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(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
SMILESCOCC(=O)N[C@H]1CN(Cc2cc(C)on2)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O
InChIInChI=1S/C20H32N6O5/c1-12(2)21-20(29)22-14-6-16-9-25(7-15-5-13(3)31-24-15)10-17(19(28)26(16)8-14)23-18(27)11-30-4/h5,12,14,16-17H,6-11H2,1-4H3,(H,23,27)(H2,21,22,29)/t14-,16-,17-/m0/s1
InChIKeyFUMXDXMSSYEQGP-XIRDDKMYSA-N
MW436.51 g/mol
LogP-0.39
Rot. Bonds7

About 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

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 (PubChem CID 154812732) has the molecular formula C20H32N6O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154812732
Molecular FormulaC20H32N6O5
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC NameN-[(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
SMILESCOCC(=O)N[C@H]1CN(Cc2cc(C)on2)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O
InChIInChI=1S/C20H32N6O5/c1-12(2)21-20(29)22-14-6-16-9-25(7-15-5-13(3)31-24-15)10-17(19(28)26(16)8-14)23-18(27)11-30-4/h5,12,14,16-17H,6-11H2,1-4H3,(H,23,27)(H2,21,22,29)/t14-,16-,17-/m0/s1
InChIKeyFUMXDXMSSYEQGP-XIRDDKMYSA-N
XLogP-0.39
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N[C@H]1CN(Cc2cc(C)on2)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is FUMXDXMSSYEQGP-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H32N6O5/c1-12(2)21-20(29)22-14-6-16-9-25(7-15-5-13(3)31-24-15)10-17(19(28)26(16)8-14)23-18(27)11-30-4/h5,12,14,16-17H,6-11H2,1-4H3,(H,23,27)(H2,21,22,29)/t14-,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 436.51 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154812732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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