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

C35H45ClN6O5S — CID 142442708

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]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)C1CCCC1
InChIInChI=1S/C35H45ClN6O5S/c1-2-30(43)38-27(20-31-39-25-15-14-22(36)19-29(25)48-31)34(45)42-32(21-9-3-4-10-21)35(46)41-26(12-7-8-17-37)33(44)40-24-16-18-47-28-13-6-5-11-23(24)28/h5-6,11,13-15,19,21,24,26-27,32H,2-4,7-10,12,16-18,20,37H2,1H3,(H,38,43)(H,40,44)(H,41,46)(H,42,45)/t24-,26+,27+,32+/m1/s1
InChIKeyISNHANVBCUQMBH-SARPRWNPSA-N
MW697.30 g/mol
LogP4.32
Rot. Bonds15

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]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-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide (PubChem CID 142442708) has the molecular formula C35H45ClN6O5S and a molecular weight of 697.30 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-cyclopentylacetyl]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-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
PubChem CID142442708
Molecular FormulaC35H45ClN6O5S
Molecular Weight697.30 g/mol
Exact Mass696.29
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]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)C1CCCC1
InChIInChI=1S/C35H45ClN6O5S/c1-2-30(43)38-27(20-31-39-25-15-14-22(36)19-29(25)48-31)34(45)42-32(21-9-3-4-10-21)35(46)41-26(12-7-8-17-37)33(44)40-24-16-18-47-28-13-6-5-11-23(24)28/h5-6,11,13-15,19,21,24,26-27,32H,2-4,7-10,12,16-18,20,37H2,1H3,(H,38,43)(H,40,44)(H,41,46)(H,42,45)/t24-,26+,27+,32+/m1/s1
InChIKeyISNHANVBCUQMBH-SARPRWNPSA-N
XLogP4.32
TPSA164.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.30
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide with MolForge

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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-cyclopentylacetyl]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-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide (CID 142442708) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]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-cyclopentylacetyl]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-cyclopentylacetyl]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)C1CCCC1.
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-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide?
The InChIKey is ISNHANVBCUQMBH-SARPRWNPSA-N. The full InChI is InChI=1S/C35H45ClN6O5S/c1-2-30(43)38-27(20-31-39-25-15-14-22(36)19-29(25)48-31)34(45)42-32(21-9-3-4-10-21)35(46)41-26(12-7-8-17-37)33(44)40-24-16-18-47-28-13-6-5-11-23(24)28/h5-6,11,13-15,19,21,24,26-27,32H,2-4,7-10,12,16-18,20,37H2,1H3,(H,38,43)(H,40,44)(H,41,46)(H,42,45)/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-cyclopentylacetyl]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-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide has a molecular weight of 697.30 g/mol, XLogP of 4.32, 15 rotatable bonds, 5 hydrogen bond donors, and 8 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-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide is sourced from PubChem (CID 142442708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).