(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide

C35H46ClN7O5S — CID 142442738

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCNCC1
InChIInChI=1S/C35H46ClN7O5S/c1-2-30(44)39-27(20-31-40-25-11-10-22(36)19-29(25)49-31)34(46)43-32(21-12-16-38-17-13-21)35(47)42-26(8-5-6-15-37)33(45)41-24-14-18-48-28-9-4-3-7-23(24)28/h3-4,7,9-11,19,21,24,26-27,32,38H,2,5-6,8,12-18,20,37H2,1H3,(H,39,44)(H,41,45)(H,42,47)(H,43,46)/t24-,26+,27+,32+/m1/s1
InChIKeyMCQNVYUWEOZFGZ-SARPRWNPSA-N
MW712.32 g/mol
LogP3.13
Rot. Bonds15

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide (PubChem CID 142442738) has the molecular formula C35H46ClN7O5S and a molecular weight of 712.32 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
PubChem CID142442738
Molecular FormulaC35H46ClN7O5S
Molecular Weight712.32 g/mol
Exact Mass711.30
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCNCC1
InChIInChI=1S/C35H46ClN7O5S/c1-2-30(44)39-27(20-31-40-25-11-10-22(36)19-29(25)49-31)34(46)43-32(21-12-16-38-17-13-21)35(47)42-26(8-5-6-15-37)33(45)41-24-14-18-48-28-9-4-3-7-23(24)28/h3-4,7,9-11,19,21,24,26-27,32,38H,2,5-6,8,12-18,20,37H2,1H3,(H,39,44)(H,41,45)(H,42,47)(H,43,46)/t24-,26+,27+,32+/m1/s1
InChIKeyMCQNVYUWEOZFGZ-SARPRWNPSA-N
XLogP3.13
TPSA176.57 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.32
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide (CID 142442738) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCOc2ccccc21)C1CCNCC1.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide?
The InChIKey is MCQNVYUWEOZFGZ-SARPRWNPSA-N. The full InChI is InChI=1S/C35H46ClN7O5S/c1-2-30(44)39-27(20-31-40-25-11-10-22(36)19-29(25)49-31)34(46)43-32(21-12-16-38-17-13-21)35(47)42-26(8-5-6-15-37)33(45)41-24-14-18-48-28-9-4-3-7-23(24)28/h3-4,7,9-11,19,21,24,26-27,32,38H,2,5-6,8,12-18,20,37H2,1H3,(H,39,44)(H,41,45)(H,42,47)(H,43,46)/t24-,26+,27+,32+/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide has a molecular weight of 712.32 g/mol, XLogP of 3.13, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-piperidin-4-ylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide is sourced from PubChem (CID 142442738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).