(E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide

C33H43N5O3S — CID 142454449

IUPAC(E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide
SMILESCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCCCC1)Cc1ccccc1
InChIInChI=1S/C33H43N5O3S/c1-23(2)26-14-15-28-30(20-26)42-32(37-28)21-29(35-24(3)39)33(41)36-27(19-25-11-6-4-7-12-25)22-34-31(40)13-10-18-38-16-8-5-9-17-38/h4,6-7,10-15,20,23,27,29H,5,8-9,16-19,21-22H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)/b13-10+/t27-,29-/m0/s1
InChIKeyMUHGHKXWGUGNRJ-MSNIMFGRSA-N
MW589.81 g/mol
LogP4.35
Rot. Bonds13

About (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 142454449) has the molecular formula C33H43N5O3S and a molecular weight of 589.81 g/mol. Its IUPAC name is (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide
PubChem CID142454449
Molecular FormulaC33H43N5O3S
Molecular Weight589.81 g/mol
Exact Mass589.31
IUPAC Name(E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide
SMILESCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCCCC1)Cc1ccccc1
InChIInChI=1S/C33H43N5O3S/c1-23(2)26-14-15-28-30(20-26)42-32(37-28)21-29(35-24(3)39)33(41)36-27(19-25-11-6-4-7-12-25)22-34-31(40)13-10-18-38-16-8-5-9-17-38/h4,6-7,10-15,20,23,27,29H,5,8-9,16-19,21-22H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)/b13-10+/t27-,29-/m0/s1
InChIKeyMUHGHKXWGUGNRJ-MSNIMFGRSA-N
XLogP4.35
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.81
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide (CID 142454449) is (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide is CC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCCCC1)Cc1ccccc1.
What is the InChIKey of (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is MUHGHKXWGUGNRJ-MSNIMFGRSA-N. The full InChI is InChI=1S/C33H43N5O3S/c1-23(2)26-14-15-28-30(20-26)42-32(37-28)21-29(35-24(3)39)33(41)36-27(19-25-11-6-4-7-12-25)22-34-31(40)13-10-18-38-16-8-5-9-17-38/h4,6-7,10-15,20,23,27,29H,5,8-9,16-19,21-22H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)/b13-10+/t27-,29-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 589.81 g/mol, XLogP of 4.35, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 142454449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).