(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide

C23H34N4O4 — CID 90285525

IUPAC(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H34N4O4/c1-15(2)13-25-22(29)18(10-16-6-4-3-5-7-16)26-23(24)27-21(28)12-17-8-9-19-20(11-17)31-14-30-19/h8-9,11,15-16,18H,3-7,10,12-14H2,1-2H3,(H,25,29)(H3,24,26,27,28)/t18-/m1/s1
InChIKeyVKOSGIAFPGTHQJ-GOSISDBHSA-N
MW430.55 g/mol
LogP2.50
Rot. Bonds8

About (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide

(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (PubChem CID 90285525) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
PubChem CID90285525
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H34N4O4/c1-15(2)13-25-22(29)18(10-16-6-4-3-5-7-16)26-23(24)27-21(28)12-17-8-9-19-20(11-17)31-14-30-19/h8-9,11,15-16,18H,3-7,10,12-14H2,1-2H3,(H,25,29)(H3,24,26,27,28)/t18-/m1/s1
InChIKeyVKOSGIAFPGTHQJ-GOSISDBHSA-N
XLogP2.50
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (CID 90285525) is (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The InChIKey is VKOSGIAFPGTHQJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-15(2)13-25-22(29)18(10-16-6-4-3-5-7-16)26-23(24)27-21(28)12-17-8-9-19-20(11-17)31-14-30-19/h8-9,11,15-16,18H,3-7,10,12-14H2,1-2H3,(H,25,29)(H3,24,26,27,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
(2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide has a molecular weight of 430.55 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 90285525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).