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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

C20H31N7O4 — CID 154812761

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

IUPACN-[(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
SMILESCOCC(=O)N[C@H]1CN(Cc2cncnc2)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O
InChIInChI=1S/C20H31N7O4/c1-13(2)23-20(30)24-15-4-16-9-26(7-14-5-21-12-22-6-14)10-17(19(29)27(16)8-15)25-18(28)11-31-3/h5-6,12-13,15-17H,4,7-11H2,1-3H3,(H,25,28)(H2,23,24,30)/t15-,16-,17-/m0/s1
InChIKeyFCRMPXVRTZCZGC-ULQDDVLXSA-N
MW433.51 g/mol
LogP-0.90
Rot. Bonds7

About 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

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 (PubChem CID 154812761) has the molecular formula C20H31N7O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154812761
Molecular FormulaC20H31N7O4
Molecular Weight433.51 g/mol
Exact Mass433.24
IUPAC NameN-[(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
SMILESCOCC(=O)N[C@H]1CN(Cc2cncnc2)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O
InChIInChI=1S/C20H31N7O4/c1-13(2)23-20(30)24-15-4-16-9-26(7-14-5-21-12-22-6-14)10-17(19(29)27(16)8-15)25-18(28)11-31-3/h5-6,12-13,15-17H,4,7-11H2,1-3H3,(H,25,28)(H2,23,24,30)/t15-,16-,17-/m0/s1
InChIKeyFCRMPXVRTZCZGC-ULQDDVLXSA-N
XLogP-0.90
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N[C@H]1CN(Cc2cncnc2)C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is FCRMPXVRTZCZGC-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H31N7O4/c1-13(2)23-20(30)24-15-4-16-9-26(7-14-5-21-12-22-6-14)10-17(19(29)27(16)8-15)25-18(28)11-31-3/h5-6,12-13,15-17H,4,7-11H2,1-3H3,(H,25,28)(H2,23,24,30)/t15-,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.51 g/mol, XLogP of -0.90, 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)-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 is sourced from PubChem (CID 154812761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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