N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide

C29H34ClN5O3S — CID 135350810

IUPACN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)C1=CCCN(C)C1)Cc1ccccc1
InChIInChI=1S/C29H34ClN5O3S/c1-3-26(36)33-24(16-27-34-23-12-11-21(30)15-25(23)39-27)29(38)32-22(14-19-8-5-4-6-9-19)17-31-28(37)20-10-7-13-35(2)18-20/h4-6,8-12,15,22,24H,3,7,13-14,16-18H2,1-2H3,(H,31,37)(H,32,38)(H,33,36)/t22-,24-/m0/s1
InChIKeyPCOHUMVBHSHHIR-UPVQGACJSA-N
MW568.14 g/mol
LogP3.49
Rot. Bonds11

About N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide

N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide (PubChem CID 135350810) has the molecular formula C29H34ClN5O3S and a molecular weight of 568.14 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide
PubChem CID135350810
Molecular FormulaC29H34ClN5O3S
Molecular Weight568.14 g/mol
Exact Mass567.21
IUPAC NameN-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)C1=CCCN(C)C1)Cc1ccccc1
InChIInChI=1S/C29H34ClN5O3S/c1-3-26(36)33-24(16-27-34-23-12-11-21(30)15-25(23)39-27)29(38)32-22(14-19-8-5-4-6-9-19)17-31-28(37)20-10-7-13-35(2)18-20/h4-6,8-12,15,22,24H,3,7,13-14,16-18H2,1-2H3,(H,31,37)(H,32,38)(H,33,36)/t22-,24-/m0/s1
InChIKeyPCOHUMVBHSHHIR-UPVQGACJSA-N
XLogP3.49
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.14
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The IUPAC name of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide (CID 135350810) is N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)C1=CCCN(C)C1)Cc1ccccc1.
What is the InChIKey of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The InChIKey is PCOHUMVBHSHHIR-UPVQGACJSA-N. The full InChI is InChI=1S/C29H34ClN5O3S/c1-3-26(36)33-24(16-27-34-23-12-11-21(30)15-25(23)39-27)29(38)32-22(14-19-8-5-4-6-9-19)17-31-28(37)20-10-7-13-35(2)18-20/h4-6,8-12,15,22,24H,3,7,13-14,16-18H2,1-2H3,(H,31,37)(H,32,38)(H,33,36)/t22-,24-/m0/s1.
What are the key properties of N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide has a molecular weight of 568.14 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide is sourced from PubChem (CID 135350810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).