(2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

C32H36FN5O6 — CID 46878665

IUPAC(2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C32H36FN5O6/c33-23-12-14-24(15-13-23)35-30(42)25(16-17-28(34)40)37-31(43)26(19-22-9-5-2-6-10-22)38-32(44)27(20-39)36-29(41)18-11-21-7-3-1-4-8-21/h1-10,12-15,25-27,39H,11,16-20H2,(H2,34,40)(H,35,42)(H,36,41)(H,37,43)(H,38,44)/t25-,26-,27-/m0/s1
InChIKeyRQHNCJBLVXCNLT-QKDODKLFSA-N
MW605.67 g/mol
LogP1.35
Rot. Bonds16

About (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 46878665) has the molecular formula C32H36FN5O6 and a molecular weight of 605.67 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
PubChem CID46878665
Molecular FormulaC32H36FN5O6
Molecular Weight605.67 g/mol
Exact Mass605.26
IUPAC Name(2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C32H36FN5O6/c33-23-12-14-24(15-13-23)35-30(42)25(16-17-28(34)40)37-31(43)26(19-22-9-5-2-6-10-22)38-32(44)27(20-39)36-29(41)18-11-21-7-3-1-4-8-21/h1-10,12-15,25-27,39H,11,16-20H2,(H2,34,40)(H,35,42)(H,36,41)(H,37,43)(H,38,44)/t25-,26-,27-/m0/s1
InChIKeyRQHNCJBLVXCNLT-QKDODKLFSA-N
XLogP1.35
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide with MolForge

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Related Compounds

H-Ser-Phe(4-F)-Phe(4-guanidino)-Leu-Arg-NH2
CID 10795103
(R)-2-[(S)-3-(4-Fluoro-phenyl)-1-((S)-3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-propylamino]-propionic acid
CID 44460588
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-5-(3-phenyl-propionylamino)-pentanoic acid
CID 10348836
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-6-(3-phenyl-propionylamino)-hexanoic acid
CID 44340663
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-6-phenylacetylamino-hexanoic acid
CID 44340718
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-5-(4-phenyl-butyrylamino)-pentanoic acid
CID 44340728
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-4-phenylacetylamino-butyric acid
CID 44340742
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-4-(3-phenyl-propionylamino)-butyric acid
CID 44340809
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-5-phenylacetylamino-pentanoic acid
CID 44340810
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-4-(4-phenyl-butyrylamino)-butyric acid
CID 44340812
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-7-[(2-phenylacetyl)amino]heptanoic acid
CID 44340868
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-3-hydroxy-6-methyl-heptanamide
CID 471364

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (CID 46878665) is (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1ccccc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?
The InChIKey is RQHNCJBLVXCNLT-QKDODKLFSA-N. The full InChI is InChI=1S/C32H36FN5O6/c33-23-12-14-24(15-13-23)35-30(42)25(16-17-28(34)40)37-31(43)26(19-22-9-5-2-6-10-22)38-32(44)27(20-39)36-29(41)18-11-21-7-3-1-4-8-21/h1-10,12-15,25-27,39H,11,16-20H2,(H2,34,40)(H,35,42)(H,36,41)(H,37,43)(H,38,44)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?
(2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 605.67 g/mol, XLogP of 1.35, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 46878665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).