N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide

C29H39N5O3S — CID 147408222

IUPACN-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CCC)C1CCCCC1
InChIInChI=1S/C29H39N5O3S/c1-5-9-26(35)32-23(15-27-33-22-13-12-21(18(2)3)14-25(22)38-27)29(37)34-24(20-10-7-6-8-11-20)17-31-28(36)19(4)16-30/h12-14,18,20,23-24H,4-11,15,17H2,1-3H3,(H,31,36)(H,32,35)(H,34,37)/t23-,24+/m0/s1
InChIKeyDQCBGARJXSCFLT-BJKOFHAPSA-N
MW537.73 g/mol
LogP4.51
Rot. Bonds12

About N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide

N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide (PubChem CID 147408222) has the molecular formula C29H39N5O3S and a molecular weight of 537.73 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide
PubChem CID147408222
Molecular FormulaC29H39N5O3S
Molecular Weight537.73 g/mol
Exact Mass537.28
IUPAC NameN-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CCC)C1CCCCC1
InChIInChI=1S/C29H39N5O3S/c1-5-9-26(35)32-23(15-27-33-22-13-12-21(18(2)3)14-25(22)38-27)29(37)34-24(20-10-7-6-8-11-20)17-31-28(36)19(4)16-30/h12-14,18,20,23-24H,4-11,15,17H2,1-3H3,(H,31,36)(H,32,35)(H,34,37)/t23-,24+/m0/s1
InChIKeyDQCBGARJXSCFLT-BJKOFHAPSA-N
XLogP4.51
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide?
The IUPAC name of N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide (CID 147408222) is N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CCC)C1CCCCC1.
What is the InChIKey of N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide?
The InChIKey is DQCBGARJXSCFLT-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H39N5O3S/c1-5-9-26(35)32-23(15-27-33-22-13-12-21(18(2)3)14-25(22)38-27)29(37)34-24(20-10-7-6-8-11-20)17-31-28(36)19(4)16-30/h12-14,18,20,23-24H,4-11,15,17H2,1-3H3,(H,31,36)(H,32,35)(H,34,37)/t23-,24+/m0/s1.
What are the key properties of N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide?
N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide has a molecular weight of 537.73 g/mol, XLogP of 4.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-2-(butanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclohexylethyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 147408222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).