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

C35H45ClN6O6S — CID 142442664

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]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)C1CCOCC1
InChIInChI=1S/C35H45ClN6O6S/c1-2-30(43)38-27(20-31-39-25-11-10-22(36)19-29(25)49-31)34(45)42-32(21-12-16-47-17-13-21)35(46)41-26(8-5-6-15-37)33(44)40-24-14-18-48-28-9-4-3-7-23(24)28/h3-4,7,9-11,19,21,24,26-27,32H,2,5-6,8,12-18,20,37H2,1H3,(H,38,43)(H,40,44)(H,41,46)(H,42,45)/t24-,26+,27+,32+/m1/s1
InChIKeyYDLRNYPCUDZBDY-SARPRWNPSA-N
MW713.30 g/mol
LogP3.55
Rot. Bonds15

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]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-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide (PubChem CID 142442664) has the molecular formula C35H45ClN6O6S and a molecular weight of 713.30 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-(oxan-4-yl)acetyl]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-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
PubChem CID142442664
Molecular FormulaC35H45ClN6O6S
Molecular Weight713.30 g/mol
Exact Mass712.28
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]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)C1CCOCC1
InChIInChI=1S/C35H45ClN6O6S/c1-2-30(43)38-27(20-31-39-25-11-10-22(36)19-29(25)49-31)34(45)42-32(21-12-16-47-17-13-21)35(46)41-26(8-5-6-15-37)33(44)40-24-14-18-48-28-9-4-3-7-23(24)28/h3-4,7,9-11,19,21,24,26-27,32H,2,5-6,8,12-18,20,37H2,1H3,(H,38,43)(H,40,44)(H,41,46)(H,42,45)/t24-,26+,27+,32+/m1/s1
InChIKeyYDLRNYPCUDZBDY-SARPRWNPSA-N
XLogP3.55
TPSA173.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.30
LogP ≤ 53.55
H-Bond Donors ≤ 55
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-(oxan-4-yl)acetyl]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-(oxan-4-yl)acetyl]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-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide (CID 142442664) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]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-(oxan-4-yl)acetyl]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-(oxan-4-yl)acetyl]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)C1CCOCC1.
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-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide?
The InChIKey is YDLRNYPCUDZBDY-SARPRWNPSA-N. The full InChI is InChI=1S/C35H45ClN6O6S/c1-2-30(43)38-27(20-31-39-25-11-10-22(36)19-29(25)49-31)34(45)42-32(21-12-16-47-17-13-21)35(46)41-26(8-5-6-15-37)33(44)40-24-14-18-48-28-9-4-3-7-23(24)28/h3-4,7,9-11,19,21,24,26-27,32H,2,5-6,8,12-18,20,37H2,1H3,(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-(oxan-4-yl)acetyl]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-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide has a molecular weight of 713.30 g/mol, XLogP of 3.55, 15 rotatable bonds, 5 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-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide is sourced from PubChem (CID 142442664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).