methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate

C19H31N5O5 — CID 91169991

IUPACmethyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate
SMILESCNC(=O)CCCn1c(O)c2c(c1O)C(CCC(=O)NN=C(N)OC)CCC2C
InChIInChI=1S/C19H31N5O5/c1-11-6-7-12(8-9-14(26)22-23-19(20)29-3)16-15(11)17(27)24(18(16)28)10-4-5-13(25)21-2/h11-12,27-28H,4-10H2,1-3H3,(H2,20,23)(H,21,25)(H,22,26)
InChIKeyPUBCAXVHUFVVIY-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.18
Rot. Bonds8

About methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate

methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate (PubChem CID 91169991) has the molecular formula C19H31N5O5 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate
PubChem CID91169991
Molecular FormulaC19H31N5O5
Molecular Weight409.49 g/mol
Exact Mass409.23
IUPAC Namemethyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate
SMILESCNC(=O)CCCn1c(O)c2c(c1O)C(CCC(=O)NN=C(N)OC)CCC2C
InChIInChI=1S/C19H31N5O5/c1-11-6-7-12(8-9-14(26)22-23-19(20)29-3)16-15(11)17(27)24(18(16)28)10-4-5-13(25)21-2/h11-12,27-28H,4-10H2,1-3H3,(H2,20,23)(H,21,25)(H,22,26)
InChIKeyPUBCAXVHUFVVIY-UHFFFAOYSA-N
XLogP1.18
TPSA151.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate?
The IUPAC name of methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate (CID 91169991) is methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate.
What is the SMILES notation for methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate?
The canonical SMILES for methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate is CNC(=O)CCCn1c(O)c2c(c1O)C(CCC(=O)NN=C(N)OC)CCC2C.
What is the InChIKey of methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate?
The InChIKey is PUBCAXVHUFVVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O5/c1-11-6-7-12(8-9-14(26)22-23-19(20)29-3)16-15(11)17(27)24(18(16)28)10-4-5-13(25)21-2/h11-12,27-28H,4-10H2,1-3H3,(H2,20,23)(H,21,25)(H,22,26).
What are the key properties of methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate?
methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate has a molecular weight of 409.49 g/mol, XLogP of 1.18, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-[1,3-dihydroxy-7-methyl-2-[4-(methylamino)-4-oxobutyl]-4,5,6,7-tetrahydroisoindol-4-yl]propanoylamino]carbamimidate is sourced from PubChem (CID 91169991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).