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

C23H39N5O4 — CID 154812682

IUPACN-[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(CCC3CCOCC3)C[C@H](NC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C23H39N5O4/c1-15(2)24-23(31)25-18-11-19-13-27(8-5-16-6-9-32-10-7-16)14-20(22(30)28(19)12-18)26-21(29)17-3-4-17/h15-20H,3-14H2,1-2H3,(H,26,29)(H2,24,25,31)/t18-,19-,20-/m0/s1
InChIKeyOJGOSIHCAVHFDL-UFYCRDLUSA-N
MW449.60 g/mol
LogP0.69
Rot. Bonds7

About 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

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 (PubChem CID 154812682) has the molecular formula C23H39N5O4 and a molecular weight of 449.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154812682
Molecular FormulaC23H39N5O4
Molecular Weight449.60 g/mol
Exact Mass449.30
IUPAC NameN-[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(CCC3CCOCC3)C[C@H](NC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C23H39N5O4/c1-15(2)24-23(31)25-18-11-19-13-27(8-5-16-6-9-32-10-7-16)14-20(22(30)28(19)12-18)26-21(29)17-3-4-17/h15-20H,3-14H2,1-2H3,(H,26,29)(H2,24,25,31)/t18-,19-,20-/m0/s1
InChIKeyOJGOSIHCAVHFDL-UFYCRDLUSA-N
XLogP0.69
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N[C@H]1C[C@H]2CN(CCC3CCOCC3)C[C@H](NC(=O)C3CC3)C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is OJGOSIHCAVHFDL-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H39N5O4/c1-15(2)24-23(31)25-18-11-19-13-27(8-5-16-6-9-32-10-7-16)14-20(22(30)28(19)12-18)26-21(29)17-3-4-17/h15-20H,3-14H2,1-2H3,(H,26,29)(H2,24,25,31)/t18-,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.60 g/mol, XLogP of 0.69, 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-[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 is sourced from PubChem (CID 154812682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).