(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

C23H36N4O2 — CID 30635720

IUPAC(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C23H36N4O2/c1-17(22(29)24-20-10-9-18-7-5-8-19(18)15-20)27-12-6-11-26(13-14-27)16-21(28)25-23(2,3)4/h9-10,15,17H,5-8,11-14,16H2,1-4H3,(H,24,29)(H,25,28)/t17-/m1/s1
InChIKeyDENXBJNDHHDCDI-QGZVFWFLSA-N
MW400.57 g/mol
LogP2.42
Rot. Bonds5

About (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (PubChem CID 30635720) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
PubChem CID30635720
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C23H36N4O2/c1-17(22(29)24-20-10-9-18-7-5-8-19(18)15-20)27-12-6-11-26(13-14-27)16-21(28)25-23(2,3)4/h9-10,15,17H,5-8,11-14,16H2,1-4H3,(H,24,29)(H,25,28)/t17-/m1/s1
InChIKeyDENXBJNDHHDCDI-QGZVFWFLSA-N
XLogP2.42
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide
CID 9131272
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylpropanamide
CID 9275055
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 17446120
(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 9131167
N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylacetamide
CID 1429488
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 9459764
N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 8843443
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9318484
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9445071
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248457
N-(3,4-dichlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78842119
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 1439451

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The IUPAC name of (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide (CID 30635720) is (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide.
What is the SMILES notation for (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The canonical SMILES for (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is C[C@H](C(=O)Nc1ccc2c(c1)CCC2)N1CCCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The InChIKey is DENXBJNDHHDCDI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-17(22(29)24-20-10-9-18-7-5-8-19(18)15-20)27-12-6-11-26(13-14-27)16-21(28)25-23(2,3)4/h9-10,15,17H,5-8,11-14,16H2,1-4H3,(H,24,29)(H,25,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide has a molecular weight of 400.57 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide is sourced from PubChem (CID 30635720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).