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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

C21H39N5O4 — CID 154812746

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

IUPACN-[(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
SMILESCOCC(=O)N[C@H]1CN(CCC(C)(C)C)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O
InChIInChI=1S/C21H39N5O4/c1-14(2)22-20(29)23-15-9-16-11-25(8-7-21(3,4)5)12-17(19(28)26(16)10-15)24-18(27)13-30-6/h14-17H,7-13H2,1-6H3,(H,24,27)(H2,22,23,29)/t15-,16-,17-/m0/s1
InChIKeyOIUNHBOMFSTFDS-ULQDDVLXSA-N
MW425.57 g/mol
LogP0.55
Rot. Bonds7

About 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

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 (PubChem CID 154812746) has the molecular formula C21H39N5O4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154812746
Molecular FormulaC21H39N5O4
Molecular Weight425.57 g/mol
Exact Mass425.30
IUPAC NameN-[(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
SMILESCOCC(=O)N[C@H]1CN(CCC(C)(C)C)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O
InChIInChI=1S/C21H39N5O4/c1-14(2)22-20(29)23-15-9-16-11-25(8-7-21(3,4)5)12-17(19(28)26(16)10-15)24-18(27)13-30-6/h14-17H,7-13H2,1-6H3,(H,24,27)(H2,22,23,29)/t15-,16-,17-/m0/s1
InChIKeyOIUNHBOMFSTFDS-ULQDDVLXSA-N
XLogP0.55
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N[C@H]1CN(CCC(C)(C)C)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is OIUNHBOMFSTFDS-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H39N5O4/c1-14(2)22-20(29)23-15-9-16-11-25(8-7-21(3,4)5)12-17(19(28)26(16)10-15)24-18(27)13-30-6/h14-17H,7-13H2,1-6H3,(H,24,27)(H2,22,23,29)/t15-,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 425.57 g/mol, XLogP of 0.55, 7 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-(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 is sourced from PubChem (CID 154812746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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