(2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide

C41H44F2N4O5 — CID 87514320

IUPAC(2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)C(F)C(=O)C(F)C(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C41H44F2N4O5/c42-35(37(48)33(23-21-27-13-5-1-6-14-27)46-40(51)31(44)25-29-17-9-3-10-18-29)39(50)36(43)38(49)34(24-22-28-15-7-2-8-16-28)47-41(52)32(45)26-30-19-11-4-12-20-30/h1-20,31-36H,21-26,44-45H2,(H,46,51)(H,47,52)/t31-,32-,33-,34-,35?,36?/m0/s1
InChIKeyRSXFCBRIRBKZGN-AEEHPLFFSA-N
MW710.82 g/mol
LogP3.75
Rot. Bonds20

About (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide (PubChem CID 87514320) has the molecular formula C41H44F2N4O5 and a molecular weight of 710.82 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide
PubChem CID87514320
Molecular FormulaC41H44F2N4O5
Molecular Weight710.82 g/mol
Exact Mass710.33
IUPAC Name(2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)C(F)C(=O)C(F)C(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C41H44F2N4O5/c42-35(37(48)33(23-21-27-13-5-1-6-14-27)46-40(51)31(44)25-29-17-9-3-10-18-29)39(50)36(43)38(49)34(24-22-28-15-7-2-8-16-28)47-41(52)32(45)26-30-19-11-4-12-20-30/h1-20,31-36H,21-26,44-45H2,(H,46,51)(H,47,52)/t31-,32-,33-,34-,35?,36?/m0/s1
InChIKeyRSXFCBRIRBKZGN-AEEHPLFFSA-N
XLogP3.75
TPSA161.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.82
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-amino-N-[(3S)-1-ethoxy-2-oxo-5-phenylpentan-3-yl]-3-phenylpropanamide
CID 131722875
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid
CID 142913661
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide (CID 87514320) is (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)C(F)C(=O)C(F)C(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide?
The InChIKey is RSXFCBRIRBKZGN-AEEHPLFFSA-N. The full InChI is InChI=1S/C41H44F2N4O5/c42-35(37(48)33(23-21-27-13-5-1-6-14-27)46-40(51)31(44)25-29-17-9-3-10-18-29)39(50)36(43)38(49)34(24-22-28-15-7-2-8-16-28)47-41(52)32(45)26-30-19-11-4-12-20-30/h1-20,31-36H,21-26,44-45H2,(H,46,51)(H,47,52)/t31-,32-,33-,34-,35?,36?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide has a molecular weight of 710.82 g/mol, XLogP of 3.75, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 87514320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).