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

C35H46ClN7O4S — CID 142442437

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4S)-1,2,3,4-tetrahydroisoquinolin-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]1CNCc2ccccc21)C1CCCC1
InChIInChI=1S/C35H46ClN7O4S/c1-2-30(44)39-27(18-31-40-25-15-14-23(36)17-29(25)48-31)34(46)43-32(21-9-3-4-10-21)35(47)41-26(13-7-8-16-37)33(45)42-28-20-38-19-22-11-5-6-12-24(22)28/h5-6,11-12,14-15,17,21,26-28,32,38H,2-4,7-10,13,16,18-20,37H2,1H3,(H,39,44)(H,41,47)(H,42,45)(H,43,46)/t26-,27-,28+,32-/m0/s1
InChIKeyHBYYEEIAZQXYCS-PJGOFDOSSA-N
MW696.32 g/mol
LogP3.64
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-[(4S)-1,2,3,4-tetrahydroisoquinolin-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-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]hexanamide (PubChem CID 142442437) has the molecular formula C35H46ClN7O4S and a molecular weight of 696.32 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-cyclopentylacetyl]amino]-N-[(4S)-1,2,3,4-tetrahydroisoquinolin-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-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]hexanamide
PubChem CID142442437
Molecular FormulaC35H46ClN7O4S
Molecular Weight696.32 g/mol
Exact Mass695.30
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-[(4S)-1,2,3,4-tetrahydroisoquinolin-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]1CNCc2ccccc21)C1CCCC1
InChIInChI=1S/C35H46ClN7O4S/c1-2-30(44)39-27(18-31-40-25-15-14-23(36)17-29(25)48-31)34(46)43-32(21-9-3-4-10-21)35(47)41-26(13-7-8-16-37)33(45)42-28-20-38-19-22-11-5-6-12-24(22)28/h5-6,11-12,14-15,17,21,26-28,32,38H,2-4,7-10,13,16,18-20,37H2,1H3,(H,39,44)(H,41,47)(H,42,45)(H,43,46)/t26-,27-,28+,32-/m0/s1
InChIKeyHBYYEEIAZQXYCS-PJGOFDOSSA-N
XLogP3.64
TPSA167.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.32
LogP ≤ 53.64
H-Bond Donors ≤ 56
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-[(4S)-1,2,3,4-tetrahydroisoquinolin-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-[(4S)-1,2,3,4-tetrahydroisoquinolin-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-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]hexanamide (CID 142442437) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4S)-1,2,3,4-tetrahydroisoquinolin-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-[(4S)-1,2,3,4-tetrahydroisoquinolin-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-[(4S)-1,2,3,4-tetrahydroisoquinolin-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]1CNCc2ccccc21)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-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]hexanamide?
The InChIKey is HBYYEEIAZQXYCS-PJGOFDOSSA-N. The full InChI is InChI=1S/C35H46ClN7O4S/c1-2-30(44)39-27(18-31-40-25-15-14-23(36)17-29(25)48-31)34(46)43-32(21-9-3-4-10-21)35(47)41-26(13-7-8-16-37)33(45)42-28-20-38-19-22-11-5-6-12-24(22)28/h5-6,11-12,14-15,17,21,26-28,32,38H,2-4,7-10,13,16,18-20,37H2,1H3,(H,39,44)(H,41,47)(H,42,45)(H,43,46)/t26-,27-,28+,32-/m0/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-[(4S)-1,2,3,4-tetrahydroisoquinolin-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-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]hexanamide has a molecular weight of 696.32 g/mol, XLogP of 3.64, 15 rotatable bonds, 6 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-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]hexanamide is sourced from PubChem (CID 142442437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).