(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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]hexanamide

C37H48ClN9O6S — CID 171991117

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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]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](c1ccccc1)c1cn(CCO)nn1)C1CCOCC1
InChIInChI=1S/C37H48ClN9O6S/c1-2-31(49)40-28(21-32-41-26-12-11-25(38)20-30(26)54-32)36(51)44-34(24-13-18-53-19-14-24)37(52)42-27(10-6-7-15-39)35(50)43-33(23-8-4-3-5-9-23)29-22-47(16-17-48)46-45-29/h3-5,8-9,11-12,20,22,24,27-28,33-34,48H,2,6-7,10,13-19,21,39H2,1H3,(H,40,49)(H,42,52)(H,43,50)(H,44,51)/t27-,28-,33-,34-/m0/s1
InChIKeyNYPPHIZSVNTHCL-XKJABPBFSA-N
MW782.37 g/mol
LogP2.40
Rot. Bonds19

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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]hexanamide (PubChem CID 171991117) has the molecular formula C37H48ClN9O6S and a molecular weight of 782.37 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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]hexanamide
PubChem CID171991117
Molecular FormulaC37H48ClN9O6S
Molecular Weight782.37 g/mol
Exact Mass781.31
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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]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](c1ccccc1)c1cn(CCO)nn1)C1CCOCC1
InChIInChI=1S/C37H48ClN9O6S/c1-2-31(49)40-28(21-32-41-26-12-11-25(38)20-30(26)54-32)36(51)44-34(24-13-18-53-19-14-24)37(52)42-27(10-6-7-15-39)35(50)43-33(23-8-4-3-5-9-23)29-22-47(16-17-48)46-45-29/h3-5,8-9,11-12,20,22,24,27-28,33-34,48H,2,6-7,10,13-19,21,39H2,1H3,(H,40,49)(H,42,52)(H,43,50)(H,44,51)/t27-,28-,33-,34-/m0/s1
InChIKeyNYPPHIZSVNTHCL-XKJABPBFSA-N
XLogP2.40
TPSA215.48 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.37
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]hexanamide (CID 171991117) 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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]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](c1ccccc1)c1cn(CCO)nn1)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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]hexanamide?
The InChIKey is NYPPHIZSVNTHCL-XKJABPBFSA-N. The full InChI is InChI=1S/C37H48ClN9O6S/c1-2-31(49)40-28(21-32-41-26-12-11-25(38)20-30(26)54-32)36(51)44-34(24-13-18-53-19-14-24)37(52)42-27(10-6-7-15-39)35(50)43-33(23-8-4-3-5-9-23)29-22-47(16-17-48)46-45-29/h3-5,8-9,11-12,20,22,24,27-28,33-34,48H,2,6-7,10,13-19,21,39H2,1H3,(H,40,49)(H,42,52)(H,43,50)(H,44,51)/t27-,28-,33-,34-/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-(oxan-4-yl)acetyl]amino]-N-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]hexanamide has a molecular weight of 782.37 g/mol, XLogP of 2.40, 19 rotatable bonds, 6 hydrogen bond donors, and 12 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-[(S)-[1-(2-hydroxyethyl)triazol-4-yl]-phenylmethyl]hexanamide is sourced from PubChem (CID 171991117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).