N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide

C29H40ClN5O4S2 — CID 167016571

IUPACN-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCSCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CCC)C1CCOCC1
InChIInChI=1S/C29H40ClN5O4S2/c1-3-4-26(36)32-23(16-27-33-22-6-5-21(30)15-25(22)41-27)29(38)34-24(20-7-11-39-12-8-20)17-31-28(37)19(2)18-35-9-13-40-14-10-35/h5-6,15,20,23-24H,2-4,7-14,16-18H2,1H3,(H,31,37)(H,32,36)(H,34,38)/t23-,24+/m0/s1
InChIKeyYZPXHILIFYSPBU-BJKOFHAPSA-N
MW622.26 g/mol
LogP3.41
Rot. Bonds13

About N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide

N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide (PubChem CID 167016571) has the molecular formula C29H40ClN5O4S2 and a molecular weight of 622.26 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide
PubChem CID167016571
Molecular FormulaC29H40ClN5O4S2
Molecular Weight622.26 g/mol
Exact Mass621.22
IUPAC NameN-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCSCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CCC)C1CCOCC1
InChIInChI=1S/C29H40ClN5O4S2/c1-3-4-26(36)32-23(16-27-33-22-6-5-21(30)15-25(22)41-27)29(38)34-24(20-7-11-39-12-8-20)17-31-28(37)19(2)18-35-9-13-40-14-10-35/h5-6,15,20,23-24H,2-4,7-14,16-18H2,1H3,(H,31,37)(H,32,36)(H,34,38)/t23-,24+/m0/s1
InChIKeyYZPXHILIFYSPBU-BJKOFHAPSA-N
XLogP3.41
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.26
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide?
The IUPAC name of N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide (CID 167016571) is N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide is C=C(CN1CCSCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CCC)C1CCOCC1.
What is the InChIKey of N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide?
The InChIKey is YZPXHILIFYSPBU-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H40ClN5O4S2/c1-3-4-26(36)32-23(16-27-33-22-6-5-21(30)15-25(22)41-27)29(38)34-24(20-7-11-39-12-8-20)17-31-28(37)19(2)18-35-9-13-40-14-10-35/h5-6,15,20,23-24H,2-4,7-14,16-18H2,1H3,(H,31,37)(H,32,36)(H,34,38)/t23-,24+/m0/s1.
What are the key properties of N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide?
N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 622.26 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-2-(thiomorpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 167016571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).