3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide

C27H43N5O3S — CID 167016793

IUPAC3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CNC(=O)C(C)CN(C)C)[C@@H](C)CC
InChIInChI=1S/C27H43N5O3S/c1-8-17(4)22(15-28-26(34)18(5)16-32(6)7)31-27(35)21(29-24(33)10-3)14-25-30-20-12-11-19(9-2)13-23(20)36-25/h11-13,17-18,21-22H,8-10,14-16H2,1-7H3,(H,28,34)(H,29,33)(H,31,35)/t17-,18?,21-,22+/m0/s1
InChIKeyRZFHMPFBFDUDRY-ARNIEWOOSA-N
MW517.74 g/mol
LogP3.14
Rot. Bonds14

About 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide

3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide (PubChem CID 167016793) has the molecular formula C27H43N5O3S and a molecular weight of 517.74 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide
PubChem CID167016793
Molecular FormulaC27H43N5O3S
Molecular Weight517.74 g/mol
Exact Mass517.31
IUPAC Name3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CNC(=O)C(C)CN(C)C)[C@@H](C)CC
InChIInChI=1S/C27H43N5O3S/c1-8-17(4)22(15-28-26(34)18(5)16-32(6)7)31-27(35)21(29-24(33)10-3)14-25-30-20-12-11-19(9-2)13-23(20)36-25/h11-13,17-18,21-22H,8-10,14-16H2,1-7H3,(H,28,34)(H,29,33)(H,31,35)/t17-,18?,21-,22+/m0/s1
InChIKeyRZFHMPFBFDUDRY-ARNIEWOOSA-N
XLogP3.14
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.74
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide?
The IUPAC name of 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide (CID 167016793) is 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide.
What is the SMILES notation for 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide?
The canonical SMILES for 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide is CCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CNC(=O)C(C)CN(C)C)[C@@H](C)CC.
What is the InChIKey of 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide?
The InChIKey is RZFHMPFBFDUDRY-ARNIEWOOSA-N. The full InChI is InChI=1S/C27H43N5O3S/c1-8-17(4)22(15-28-26(34)18(5)16-32(6)7)31-27(35)21(29-24(33)10-3)14-25-30-20-12-11-19(9-2)13-23(20)36-25/h11-13,17-18,21-22H,8-10,14-16H2,1-7H3,(H,28,34)(H,29,33)(H,31,35)/t17-,18?,21-,22+/m0/s1.
What are the key properties of 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide?
3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide has a molecular weight of 517.74 g/mol, XLogP of 3.14, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide is sourced from PubChem (CID 167016793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).