N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide

C28H40N4O3S — CID 167016833

IUPACN-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide
SMILESC=CC(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CCC)C1CCCCC1
InChIInChI=1S/C28H40N4O3S/c1-5-10-26(34)30-22(16-27-31-21-14-13-20(18(3)4)15-24(21)36-27)28(35)32-23(17-29-25(33)6-2)19-11-8-7-9-12-19/h6,13-15,18-19,22-23H,2,5,7-12,16-17H2,1,3-4H3,(H,29,33)(H,30,34)(H,32,35)/t22-,23+/m0/s1
InChIKeyDOCNDGXXCLIJCZ-XZOQPEGZSA-N
MW512.72 g/mol
LogP4.61
Rot. Bonds12

About N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide

N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide (PubChem CID 167016833) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide
PubChem CID167016833
Molecular FormulaC28H40N4O3S
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC NameN-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide
SMILESC=CC(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CCC)C1CCCCC1
InChIInChI=1S/C28H40N4O3S/c1-5-10-26(34)30-22(16-27-31-21-14-13-20(18(3)4)15-24(21)36-27)28(35)32-23(17-29-25(33)6-2)19-11-8-7-9-12-19/h6,13-15,18-19,22-23H,2,5,7-12,16-17H2,1,3-4H3,(H,29,33)(H,30,34)(H,32,35)/t22-,23+/m0/s1
InChIKeyDOCNDGXXCLIJCZ-XZOQPEGZSA-N
XLogP4.61
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide (CID 167016833) is N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide is C=CC(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CCC)C1CCCCC1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide?
The InChIKey is DOCNDGXXCLIJCZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-5-10-26(34)30-22(16-27-31-21-14-13-20(18(3)4)15-24(21)36-27)28(35)32-23(17-29-25(33)6-2)19-11-8-7-9-12-19/h6,13-15,18-19,22-23H,2,5,7-12,16-17H2,1,3-4H3,(H,29,33)(H,30,34)(H,32,35)/t22-,23+/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide?
N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide has a molecular weight of 512.72 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]butanamide is sourced from PubChem (CID 167016833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).