N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide

C32H47N5O3S — CID 135350765

IUPACN-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
InChIInChI=1S/C32H47N5O3S/c1-5-29(38)34-26(18-30-35-25-14-13-24(21(2)3)17-28(25)41-30)32(40)36-27(23-11-7-6-8-12-23)19-33-31(39)22(4)20-37-15-9-10-16-37/h13-14,17,21,23,26-27H,4-12,15-16,18-20H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/t26-,27+/m0/s1
InChIKeyPLFDTCCMRMZGDT-RRPNLBNLSA-N
MW581.83 g/mol
LogP4.69
Rot. Bonds13

About N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide

N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide (PubChem CID 135350765) has the molecular formula C32H47N5O3S and a molecular weight of 581.83 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide
PubChem CID135350765
Molecular FormulaC32H47N5O3S
Molecular Weight581.83 g/mol
Exact Mass581.34
IUPAC NameN-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
InChIInChI=1S/C32H47N5O3S/c1-5-29(38)34-26(18-30-35-25-14-13-24(21(2)3)17-28(25)41-30)32(40)36-27(23-11-7-6-8-12-23)19-33-31(39)22(4)20-37-15-9-10-16-37/h13-14,17,21,23,26-27H,4-12,15-16,18-20H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/t26-,27+/m0/s1
InChIKeyPLFDTCCMRMZGDT-RRPNLBNLSA-N
XLogP4.69
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.83
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide?
The IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide (CID 135350765) is N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide is C=C(CN1CCCC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1.
What is the InChIKey of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide?
The InChIKey is PLFDTCCMRMZGDT-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H47N5O3S/c1-5-29(38)34-26(18-30-35-25-14-13-24(21(2)3)17-28(25)41-30)32(40)36-27(23-11-7-6-8-12-23)19-33-31(39)22(4)20-37-15-9-10-16-37/h13-14,17,21,23,26-27H,4-12,15-16,18-20H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/t26-,27+/m0/s1.
What are the key properties of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide?
N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide has a molecular weight of 581.83 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(pyrrolidin-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 135350765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).