(2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide

C23H40N4O2 — CID 90654390

IUPAC(2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC4CCCCC4)C[C@H]3N2C1=O
InChIInChI=1S/C23H40N4O2/c1-16(24-2)22(28)25-20-10-6-9-19-13-18-11-12-26(14-17-7-4-3-5-8-17)15-21(18)27(19)23(20)29/h16-21,24H,3-15H2,1-2H3,(H,25,28)/t16-,18+,19-,20-,21+/m0/s1
InChIKeyMHDMVZCYMNLADX-DARKYYSBSA-N
MW404.60 g/mol
LogP2.13
Rot. Bonds5

About (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide (PubChem CID 90654390) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
PubChem CID90654390
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Name(2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC4CCCCC4)C[C@H]3N2C1=O
InChIInChI=1S/C23H40N4O2/c1-16(24-2)22(28)25-20-10-6-9-19-13-18-11-12-26(14-17-7-4-3-5-8-17)15-21(18)27(19)23(20)29/h16-21,24H,3-15H2,1-2H3,(H,25,28)/t16-,18+,19-,20-,21+/m0/s1
InChIKeyMHDMVZCYMNLADX-DARKYYSBSA-N
XLogP2.13
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide (CID 90654390) is (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC4CCCCC4)C[C@H]3N2C1=O.
What is the InChIKey of (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The InChIKey is MHDMVZCYMNLADX-DARKYYSBSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-16(24-2)22(28)25-20-10-6-9-19-13-18-11-12-26(14-17-7-4-3-5-8-17)15-21(18)27(19)23(20)29/h16-21,24H,3-15H2,1-2H3,(H,25,28)/t16-,18+,19-,20-,21+/m0/s1.
What are the key properties of (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide has a molecular weight of 404.60 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,7R,9S,13S)-4-(cyclohexylmethyl)-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90654390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).