(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide

C39H47FN6O4S — CID 142442439

IUPAC(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(F)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIInChI=1S/C39H47FN6O4S/c1-2-33(47)42-31(24-34-43-29-21-20-28(40)23-32(29)51-34)38(49)46-36(27-17-9-10-18-27)39(50)44-30(19-11-12-22-41)37(48)45-35(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-8,13-16,20-21,23,27,30-31,35-36H,2,9-12,17-19,22,24,41H2,1H3,(H,42,47)(H,44,50)(H,45,48)(H,46,49)/t30-,31-,36-/m0/s1
InChIKeyRFZVODOIFQLXTI-QOIMHMMJSA-N
MW714.91 g/mol
LogP5.07
Rot. Bonds17

About (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide

(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide (PubChem CID 142442439) has the molecular formula C39H47FN6O4S and a molecular weight of 714.91 g/mol. Its IUPAC name is (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
PubChem CID142442439
Molecular FormulaC39H47FN6O4S
Molecular Weight714.91 g/mol
Exact Mass714.34
IUPAC Name(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(F)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIInChI=1S/C39H47FN6O4S/c1-2-33(47)42-31(24-34-43-29-21-20-28(40)23-32(29)51-34)38(49)46-36(27-17-9-10-18-27)39(50)44-30(19-11-12-22-41)37(48)45-35(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-8,13-16,20-21,23,27,30-31,35-36H,2,9-12,17-19,22,24,41H2,1H3,(H,42,47)(H,44,50)(H,45,48)(H,46,49)/t30-,31-,36-/m0/s1
InChIKeyRFZVODOIFQLXTI-QOIMHMMJSA-N
XLogP5.07
TPSA155.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide (CID 142442439) is (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide is CCC(=O)N[C@@H](Cc1nc2ccc(F)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1.
What is the InChIKey of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide?
The InChIKey is RFZVODOIFQLXTI-QOIMHMMJSA-N. The full InChI is InChI=1S/C39H47FN6O4S/c1-2-33(47)42-31(24-34-43-29-21-20-28(40)23-32(29)51-34)38(49)46-36(27-17-9-10-18-27)39(50)44-30(19-11-12-22-41)37(48)45-35(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-8,13-16,20-21,23,27,30-31,35-36H,2,9-12,17-19,22,24,41H2,1H3,(H,42,47)(H,44,50)(H,45,48)(H,46,49)/t30-,31-,36-/m0/s1.
What are the key properties of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide?
(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide has a molecular weight of 714.91 g/mol, XLogP of 5.07, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide is sourced from PubChem (CID 142442439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).