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

C29H43N5O3S — CID 167016961

IUPACN-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
SMILESC=C(CN(C)C)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(CC)cc2s1)NC(=O)CC)C1CCCCC1
InChIInChI=1S/C29H43N5O3S/c1-6-20-13-14-22-25(15-20)38-27(32-22)16-23(31-26(35)7-2)29(37)33-24(21-11-9-8-10-12-21)17-30-28(36)19(3)18-34(4)5/h13-15,21,23-24H,3,6-12,16-18H2,1-2,4-5H3,(H,30,36)(H,31,35)(H,33,37)/t23-,24+/m0/s1
InChIKeyZTRWUQCXCIYXEN-BJKOFHAPSA-N
MW541.76 g/mol
LogP3.60
Rot. Bonds13

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

N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide (PubChem CID 167016961) has the molecular formula C29H43N5O3S and a molecular weight of 541.76 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
PubChem CID167016961
Molecular FormulaC29H43N5O3S
Molecular Weight541.76 g/mol
Exact Mass541.31
IUPAC NameN-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
SMILESC=C(CN(C)C)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(CC)cc2s1)NC(=O)CC)C1CCCCC1
InChIInChI=1S/C29H43N5O3S/c1-6-20-13-14-22-25(15-20)38-27(32-22)16-23(31-26(35)7-2)29(37)33-24(21-11-9-8-10-12-21)17-30-28(36)19(3)18-34(4)5/h13-15,21,23-24H,3,6-12,16-18H2,1-2,4-5H3,(H,30,36)(H,31,35)(H,33,37)/t23-,24+/m0/s1
InChIKeyZTRWUQCXCIYXEN-BJKOFHAPSA-N
XLogP3.60
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?
The IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide (CID 167016961) is N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide is C=C(CN(C)C)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(CC)cc2s1)NC(=O)CC)C1CCCCC1.
What is the InChIKey of N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?
The InChIKey is ZTRWUQCXCIYXEN-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H43N5O3S/c1-6-20-13-14-22-25(15-20)38-27(32-22)16-23(31-26(35)7-2)29(37)33-24(21-11-9-8-10-12-21)17-30-28(36)19(3)18-34(4)5/h13-15,21,23-24H,3,6-12,16-18H2,1-2,4-5H3,(H,30,36)(H,31,35)(H,33,37)/t23-,24+/m0/s1.
What are the key properties of N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide?
N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide has a molecular weight of 541.76 g/mol, XLogP of 3.60, 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)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide is sourced from PubChem (CID 167016961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).