N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide

C29H40ClN5O4S — CID 135350800

IUPACN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCCCC1
InChIInChI=1S/C29H40ClN5O4S/c1-3-26(36)32-23(16-27-33-22-10-9-21(30)15-25(22)40-27)29(38)34-24(20-7-5-4-6-8-20)17-31-28(37)19(2)18-35-11-13-39-14-12-35/h9-10,15,20,23-24H,2-8,11-14,16-18H2,1H3,(H,31,37)(H,32,36)(H,34,38)/t23-,24+/m0/s1
InChIKeyQCXKYTRVZFXXIE-BJKOFHAPSA-N
MW590.19 g/mol
LogP3.46
Rot. Bonds12

About N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide

N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (PubChem CID 135350800) has the molecular formula C29H40ClN5O4S and a molecular weight of 590.19 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
PubChem CID135350800
Molecular FormulaC29H40ClN5O4S
Molecular Weight590.19 g/mol
Exact Mass589.25
IUPAC NameN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCCCC1
InChIInChI=1S/C29H40ClN5O4S/c1-3-26(36)32-23(16-27-33-22-10-9-21(30)15-25(22)40-27)29(38)34-24(20-7-5-4-6-8-20)17-31-28(37)19(2)18-35-11-13-39-14-12-35/h9-10,15,20,23-24H,2-8,11-14,16-18H2,1H3,(H,31,37)(H,32,36)(H,34,38)/t23-,24+/m0/s1
InChIKeyQCXKYTRVZFXXIE-BJKOFHAPSA-N
XLogP3.46
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.19
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The IUPAC name of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (CID 135350800) is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is C=C(CN1CCOCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC)C1CCCCC1.
What is the InChIKey of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The InChIKey is QCXKYTRVZFXXIE-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H40ClN5O4S/c1-3-26(36)32-23(16-27-33-22-10-9-21(30)15-25(22)40-27)29(38)34-24(20-7-5-4-6-8-20)17-31-28(37)19(2)18-35-11-13-39-14-12-35/h9-10,15,20,23-24H,2-8,11-14,16-18H2,1H3,(H,31,37)(H,32,36)(H,34,38)/t23-,24+/m0/s1.
What are the key properties of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 590.19 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 135350800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).