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

C30H42ClN5O4S — CID 135350758

IUPACN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclohexylpropyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)NC[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC
InChIInChI=1S/C30H42ClN5O4S/c1-3-27(37)34-25(17-28-35-24-10-9-22(31)16-26(24)41-28)30(39)33-23(15-21-7-5-4-6-8-21)18-32-29(38)20(2)19-36-11-13-40-14-12-36/h9-10,16,21,23,25H,2-8,11-15,17-19H2,1H3,(H,32,38)(H,33,39)(H,34,37)/t23-,25-/m0/s1
InChIKeyNSCUIRBJULBNSU-ZCYQVOJMSA-N
MW604.22 g/mol
LogP3.85
Rot. Bonds13

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

N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclohexylpropyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (PubChem CID 135350758) has the molecular formula C30H42ClN5O4S and a molecular weight of 604.22 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclohexylpropyl]-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]-3-cyclohexylpropyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
PubChem CID135350758
Molecular FormulaC30H42ClN5O4S
Molecular Weight604.22 g/mol
Exact Mass603.26
IUPAC NameN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclohexylpropyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)NC[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC
InChIInChI=1S/C30H42ClN5O4S/c1-3-27(37)34-25(17-28-35-24-10-9-22(31)16-26(24)41-28)30(39)33-23(15-21-7-5-4-6-8-21)18-32-29(38)20(2)19-36-11-13-40-14-12-36/h9-10,16,21,23,25H,2-8,11-15,17-19H2,1H3,(H,32,38)(H,33,39)(H,34,37)/t23-,25-/m0/s1
InChIKeyNSCUIRBJULBNSU-ZCYQVOJMSA-N
XLogP3.85
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.22
LogP ≤ 53.85
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]-3-cyclohexylpropyl]-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]-3-cyclohexylpropyl]-2-(morpholin-4-ylmethyl)prop-2-enamide (CID 135350758) is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclohexylpropyl]-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]-3-cyclohexylpropyl]-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]-3-cyclohexylpropyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is C=C(CN1CCOCC1)C(=O)NC[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC.
What is the InChIKey of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclohexylpropyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The InChIKey is NSCUIRBJULBNSU-ZCYQVOJMSA-N. The full InChI is InChI=1S/C30H42ClN5O4S/c1-3-27(37)34-25(17-28-35-24-10-9-22(31)16-26(24)41-28)30(39)33-23(15-21-7-5-4-6-8-21)18-32-29(38)20(2)19-36-11-13-40-14-12-36/h9-10,16,21,23,25H,2-8,11-15,17-19H2,1H3,(H,32,38)(H,33,39)(H,34,37)/t23-,25-/m0/s1.
What are the key properties of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclohexylpropyl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclohexylpropyl]-2-(morpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 604.22 g/mol, XLogP of 3.85, 13 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]-3-cyclohexylpropyl]-2-(morpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 135350758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).