(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide

C50H50N4O4 — CID 58583152

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide
SMILESCC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(=O)NCc1cccc(CNC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)c1
InChIInChI=1S/C50H50N4O4/c1-35-22-28-45(29-23-35)50(43-18-9-5-10-19-43,44-20-11-6-12-21-44)52-34-40-15-13-14-39(31-40)33-51-48(57)46(30-36(2)55)54-49(58)47(53-37(3)56)32-38-24-26-42(27-25-38)41-16-7-4-8-17-41/h4-29,31,46-47,52H,30,32-34H2,1-3H3,(H,51,57)(H,53,56)(H,54,58)/t46-,47-/m0/s1
InChIKeyHWUMZZLQSDQHON-MVRBIKRMSA-N
MW770.97 g/mol
LogP7.57
Rot. Bonds17

About (2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide

(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide (PubChem CID 58583152) has the molecular formula C50H50N4O4 and a molecular weight of 770.97 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide
PubChem CID58583152
Molecular FormulaC50H50N4O4
Molecular Weight770.97 g/mol
Exact Mass770.38
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide
SMILESCC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(=O)NCc1cccc(CNC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)c1
InChIInChI=1S/C50H50N4O4/c1-35-22-28-45(29-23-35)50(43-18-9-5-10-19-43,44-20-11-6-12-21-44)52-34-40-15-13-14-39(31-40)33-51-48(57)46(30-36(2)55)54-49(58)47(53-37(3)56)32-38-24-26-42(27-25-38)41-16-7-4-8-17-41/h4-29,31,46-47,52H,30,32-34H2,1-3H3,(H,51,57)(H,53,56)(H,54,58)/t46-,47-/m0/s1
InChIKeyHWUMZZLQSDQHON-MVRBIKRMSA-N
XLogP7.57
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate
CID 140518064
(2S)-2-acetamido-N-[2-(4-tert-butylphenyl)ethyl]-3-phenylpropanamide
CID 167860964
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 118234296
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid
CID 10745227
(3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid
CID 58903945
(2R)-2-acetamido-N-benzyl-3-ethoxypropanamide;(2R)-2-acetamido-N-benzyl-3-methoxypropanamide;(2R)-2-acetamido-3-methoxy-N-[(3-methylphenyl)methyl]propanamide;(2R)-2-acetamido-3-methoxy-N-[(4-methylphenyl)methyl]propanamide;methane
CID 160768830
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 71413189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide (CID 58583152) is (2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide is CC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(=O)NCc1cccc(CNC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide?
The InChIKey is HWUMZZLQSDQHON-MVRBIKRMSA-N. The full InChI is InChI=1S/C50H50N4O4/c1-35-22-28-45(29-23-35)50(43-18-9-5-10-19-43,44-20-11-6-12-21-44)52-34-40-15-13-14-39(31-40)33-51-48(57)46(30-36(2)55)54-49(58)47(53-37(3)56)32-38-24-26-42(27-25-38)41-16-7-4-8-17-41/h4-29,31,46-47,52H,30,32-34H2,1-3H3,(H,51,57)(H,53,56)(H,54,58)/t46-,47-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide?
(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide has a molecular weight of 770.97 g/mol, XLogP of 7.57, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide is sourced from PubChem (CID 58583152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).