(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C32H46ClN5O5 — CID 126629240

IUPAC(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCCC1=Nc2c(ccc(/C=C/C(C)(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)O)N3)C(C)C)c2C)C(Cl)C1C
InChIInChI=1S/C32H46ClN5O5/c1-9-23-19(5)25(33)22-13-12-21(18(4)27(22)35-23)14-15-32(7,8)31(43)36-26(17(2)3)28(39)34-20(6)29(40)38-16-10-11-24(37-38)30(41)42/h12-15,17,19-20,24-26,37H,9-11,16H2,1-8H3,(H,34,39)(H,36,43)(H,41,42)/b15-14+/t19?,20-,24-,25?,26-/m0/s1
InChIKeyXKKHPDATJFTOHK-BCTSFIMBSA-N
MW616.20 g/mol
LogP4.67
Rot. Bonds10

About (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 126629240) has the molecular formula C32H46ClN5O5 and a molecular weight of 616.20 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID126629240
Molecular FormulaC32H46ClN5O5
Molecular Weight616.20 g/mol
Exact Mass615.32
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCCC1=Nc2c(ccc(/C=C/C(C)(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)O)N3)C(C)C)c2C)C(Cl)C1C
InChIInChI=1S/C32H46ClN5O5/c1-9-23-19(5)25(33)22-13-12-21(18(4)27(22)35-23)14-15-32(7,8)31(43)36-26(17(2)3)28(39)34-20(6)29(40)38-16-10-11-24(37-38)30(41)42/h12-15,17,19-20,24-26,37H,9-11,16H2,1-8H3,(H,34,39)(H,36,43)(H,41,42)/b15-14+/t19?,20-,24-,25?,26-/m0/s1
InChIKeyXKKHPDATJFTOHK-BCTSFIMBSA-N
XLogP4.67
TPSA140.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.20
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 126629240) is (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CCC1=Nc2c(ccc(/C=C/C(C)(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)O)N3)C(C)C)c2C)C(Cl)C1C.
What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is XKKHPDATJFTOHK-BCTSFIMBSA-N. The full InChI is InChI=1S/C32H46ClN5O5/c1-9-23-19(5)25(33)22-13-12-21(18(4)27(22)35-23)14-15-32(7,8)31(43)36-26(17(2)3)28(39)34-20(6)29(40)38-16-10-11-24(37-38)30(41)42/h12-15,17,19-20,24-26,37H,9-11,16H2,1-8H3,(H,34,39)(H,36,43)(H,41,42)/b15-14+/t19?,20-,24-,25?,26-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 616.20 g/mol, XLogP of 4.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-(4-chloro-2-ethyl-3,8-dimethyl-3,4-dihydroquinolin-7-yl)-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 126629240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).