(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide

C28H34ClN5O3S — CID 135350635

IUPAC(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN(C)C)Cc1ccccc1
InChIInChI=1S/C28H34ClN5O3S/c1-4-25(35)32-23(17-27-33-22-13-12-20(29)16-24(22)38-27)28(37)31-21(15-19-9-6-5-7-10-19)18-30-26(36)11-8-14-34(2)3/h5-13,16,21,23H,4,14-15,17-18H2,1-3H3,(H,30,36)(H,31,37)(H,32,35)/b11-8+/t21-,23-/m0/s1
InChIKeyAODFYTJOOJWDBN-DCFBGRPWSA-N
MW556.13 g/mol
LogP3.35
Rot. Bonds13

About (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide

(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide (PubChem CID 135350635) has the molecular formula C28H34ClN5O3S and a molecular weight of 556.13 g/mol. Its IUPAC name is (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide
PubChem CID135350635
Molecular FormulaC28H34ClN5O3S
Molecular Weight556.13 g/mol
Exact Mass555.21
IUPAC Name(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN(C)C)Cc1ccccc1
InChIInChI=1S/C28H34ClN5O3S/c1-4-25(35)32-23(17-27-33-22-13-12-20(29)16-24(22)38-27)28(37)31-21(15-19-9-6-5-7-10-19)18-30-26(36)11-8-14-34(2)3/h5-13,16,21,23H,4,14-15,17-18H2,1-3H3,(H,30,36)(H,31,37)(H,32,35)/b11-8+/t21-,23-/m0/s1
InChIKeyAODFYTJOOJWDBN-DCFBGRPWSA-N
XLogP3.35
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 53.35
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 (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide (CID 135350635) is (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN(C)C)Cc1ccccc1.
What is the InChIKey of (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is AODFYTJOOJWDBN-DCFBGRPWSA-N. The full InChI is InChI=1S/C28H34ClN5O3S/c1-4-25(35)32-23(17-27-33-22-13-12-20(29)16-24(22)38-27)28(37)31-21(15-19-9-6-5-7-10-19)18-30-26(36)11-8-14-34(2)3/h5-13,16,21,23H,4,14-15,17-18H2,1-3H3,(H,30,36)(H,31,37)(H,32,35)/b11-8+/t21-,23-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 556.13 g/mol, XLogP of 3.35, 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)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 135350635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).