(2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide

C41H49FN4O4S — CID 159570327

IUPAC(2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(F)cc2s1)C(=O)N[C@H](C(=O)CC(CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIInChI=1S/C41H49FN4O4S/c1-2-33(47)23-31(25-37-44-34-21-20-32(42)26-36(34)51-37)41(50)46-39(29-17-9-10-18-29)35(48)24-30(19-11-12-22-43)40(49)45-38(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-8,13-16,20-21,26,29-31,38-39H,2,9-12,17-19,22-25,43H2,1H3,(H,45,49)(H,46,50)/t30?,31-,39-/m0/s1
InChIKeyMHSOSENWTXKOCU-HJCNROLLSA-N
MW712.93 g/mol
LogP7.25
Rot. Bonds19

About (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide

(2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide (PubChem CID 159570327) has the molecular formula C41H49FN4O4S and a molecular weight of 712.93 g/mol. Its IUPAC name is (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide
PubChem CID159570327
Molecular FormulaC41H49FN4O4S
Molecular Weight712.93 g/mol
Exact Mass712.35
IUPAC Name(2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(F)cc2s1)C(=O)N[C@H](C(=O)CC(CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIInChI=1S/C41H49FN4O4S/c1-2-33(47)23-31(25-37-44-34-21-20-32(42)26-36(34)51-37)41(50)46-39(29-17-9-10-18-29)35(48)24-30(19-11-12-22-43)40(49)45-38(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-8,13-16,20-21,26,29-31,38-39H,2,9-12,17-19,22-25,43H2,1H3,(H,45,49)(H,46,50)/t30?,31-,39-/m0/s1
InChIKeyMHSOSENWTXKOCU-HJCNROLLSA-N
XLogP7.25
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide?
The IUPAC name of (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide (CID 159570327) is (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide.
What is the SMILES notation for (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide?
The canonical SMILES for (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide is CCC(=O)C[C@@H](Cc1nc2ccc(F)cc2s1)C(=O)N[C@H](C(=O)CC(CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1.
What is the InChIKey of (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide?
The InChIKey is MHSOSENWTXKOCU-HJCNROLLSA-N. The full InChI is InChI=1S/C41H49FN4O4S/c1-2-33(47)23-31(25-37-44-34-21-20-32(42)26-36(34)51-37)41(50)46-39(29-17-9-10-18-29)35(48)24-30(19-11-12-22-43)40(49)45-38(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-8,13-16,20-21,26,29-31,38-39H,2,9-12,17-19,22-25,43H2,1H3,(H,45,49)(H,46,50)/t30?,31-,39-/m0/s1.
What are the key properties of (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide?
(2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide has a molecular weight of 712.93 g/mol, XLogP of 7.25, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-benzhydryl-2-[(3S)-3-cyclopentyl-3-[[(2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-4-oxohexanoyl]amino]-2-oxopropyl]hexanamide is sourced from PubChem (CID 159570327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).