(2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide

C24H34Cl2N4O2 — CID 90654378

IUPAC(2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-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(CCc4ccc(Cl)c(Cl)c4)C[C@H]3N2C1=O
InChIInChI=1S/C24H34Cl2N4O2/c1-15(27-2)23(31)28-21-5-3-4-18-13-17-9-11-29(14-22(17)30(18)24(21)32)10-8-16-6-7-19(25)20(26)12-16/h6-7,12,15,17-18,21-22,27H,3-5,8-11,13-14H2,1-2H3,(H,28,31)/t15-,17+,18-,21-,22+/m0/s1
InChIKeyFAPNSKGNSXRVLR-CBJPPDNLSA-N
MW481.47 g/mol
LogP3.10
Rot. Bonds6

About (2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide (PubChem CID 90654378) has the molecular formula C24H34Cl2N4O2 and a molecular weight of 481.47 g/mol. Its IUPAC name is (2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-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-[2-(3,4-dichlorophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
PubChem CID90654378
Molecular FormulaC24H34Cl2N4O2
Molecular Weight481.47 g/mol
Exact Mass480.21
IUPAC Name(2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-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(CCc4ccc(Cl)c(Cl)c4)C[C@H]3N2C1=O
InChIInChI=1S/C24H34Cl2N4O2/c1-15(27-2)23(31)28-21-5-3-4-18-13-17-9-11-29(14-22(17)30(18)24(21)32)10-8-16-6-7-19(25)20(26)12-16/h6-7,12,15,17-18,21-22,27H,3-5,8-11,13-14H2,1-2H3,(H,28,31)/t15-,17+,18-,21-,22+/m0/s1
InChIKeyFAPNSKGNSXRVLR-CBJPPDNLSA-N
XLogP3.10
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-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-[2-(3,4-dichlorophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide (CID 90654378) is (2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-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-[2-(3,4-dichlorophenyl)ethyl]-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-[2-(3,4-dichlorophenyl)ethyl]-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(CCc4ccc(Cl)c(Cl)c4)C[C@H]3N2C1=O.
What is the InChIKey of (2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The InChIKey is FAPNSKGNSXRVLR-CBJPPDNLSA-N. The full InChI is InChI=1S/C24H34Cl2N4O2/c1-15(27-2)23(31)28-21-5-3-4-18-13-17-9-11-29(14-22(17)30(18)24(21)32)10-8-16-6-7-19(25)20(26)12-16/h6-7,12,15,17-18,21-22,27H,3-5,8-11,13-14H2,1-2H3,(H,28,31)/t15-,17+,18-,21-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S,7R,9S,13S)-4-[2-(3,4-dichlorophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide has a molecular weight of 481.47 g/mol, XLogP of 3.10, 6 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-[2-(3,4-dichlorophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90654378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).