(2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide

C40H46ClF2N5O4S — CID 148721306

IUPAC(2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)CC(CCCCN)C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C40H46ClF2N5O4S/c1-2-35(50)45-32(23-36-46-31-19-14-28(41)22-34(31)53-36)40(52)48-38(24-7-3-4-8-24)33(49)21-27(9-5-6-20-44)39(51)47-37(25-10-15-29(42)16-11-25)26-12-17-30(43)18-13-26/h10-19,22,24,27,32,37-38H,2-9,20-21,23,44H2,1H3,(H,45,50)(H,47,51)(H,48,52)/t27?,32-,38-/m0/s1
InChIKeyNZDDDMJPSFUVBB-ZGAMBQRESA-N
MW766.36 g/mol
LogP6.95
Rot. Bonds18

About (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide

(2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide (PubChem CID 148721306) has the molecular formula C40H46ClF2N5O4S and a molecular weight of 766.36 g/mol. Its IUPAC name is (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide
PubChem CID148721306
Molecular FormulaC40H46ClF2N5O4S
Molecular Weight766.36 g/mol
Exact Mass765.29
IUPAC Name(2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)CC(CCCCN)C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C40H46ClF2N5O4S/c1-2-35(50)45-32(23-36-46-31-19-14-28(41)22-34(31)53-36)40(52)48-38(24-7-3-4-8-24)33(49)21-27(9-5-6-20-44)39(51)47-37(25-10-15-29(42)16-11-25)26-12-17-30(43)18-13-26/h10-19,22,24,27,32,37-38H,2-9,20-21,23,44H2,1H3,(H,45,50)(H,47,51)(H,48,52)/t27?,32-,38-/m0/s1
InChIKeyNZDDDMJPSFUVBB-ZGAMBQRESA-N
XLogP6.95
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.36
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide?
The IUPAC name of (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide (CID 148721306) is (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide.
What is the SMILES notation for (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide?
The canonical SMILES for (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)CC(CCCCN)C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCCC1.
What is the InChIKey of (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide?
The InChIKey is NZDDDMJPSFUVBB-ZGAMBQRESA-N. The full InChI is InChI=1S/C40H46ClF2N5O4S/c1-2-35(50)45-32(23-36-46-31-19-14-28(41)22-34(31)53-36)40(52)48-38(24-7-3-4-8-24)33(49)21-27(9-5-6-20-44)39(51)47-37(25-10-15-29(42)16-11-25)26-12-17-30(43)18-13-26/h10-19,22,24,27,32,37-38H,2-9,20-21,23,44H2,1H3,(H,45,50)(H,47,51)(H,48,52)/t27?,32-,38-/m0/s1.
What are the key properties of (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide?
(2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide has a molecular weight of 766.36 g/mol, XLogP of 6.95, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[bis(4-fluorophenyl)methyl]-2-[(3S)-3-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-cyclopentyl-2-oxopropyl]hexanamide is sourced from PubChem (CID 148721306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).