tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate

C52H55N3O4 — CID 140518064

IUPACtert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate
SMILESCc1ccc(C(NCc2cccc(CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc3ccc(-c4ccccc4)cc3)c2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H55N3O4/c1-37-24-30-46(31-25-37)52(44-20-11-7-12-21-44,45-22-13-8-14-23-45)54-36-41-17-15-16-40(33-41)35-53-50(58)47(34-48(56)59-51(3,4)5)55-49(57)38(2)32-39-26-28-43(29-27-39)42-18-9-6-10-19-42/h6-31,33,38,47,54H,32,34-36H2,1-5H3,(H,53,58)(H,55,57)/t38-,47-/m0/s1
InChIKeyJLDPEBTVICDUPF-IZSRLVMASA-N
MW786.03 g/mol
LogP9.46
Rot. Bonds16

About tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate

tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate (PubChem CID 140518064) has the molecular formula C52H55N3O4 and a molecular weight of 786.03 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate
PubChem CID140518064
Molecular FormulaC52H55N3O4
Molecular Weight786.03 g/mol
Exact Mass785.42
IUPAC Nametert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate
SMILESCc1ccc(C(NCc2cccc(CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc3ccc(-c4ccccc4)cc3)c2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H55N3O4/c1-37-24-30-46(31-25-37)52(44-20-11-7-12-21-44,45-22-13-8-14-23-45)54-36-41-17-15-16-40(33-41)35-53-50(58)47(34-48(56)59-51(3,4)5)55-49(57)38(2)32-39-26-28-43(29-27-39)42-18-9-6-10-19-42/h6-31,33,38,47,54H,32,34-36H2,1-5H3,(H,53,58)(H,55,57)/t38-,47-/m0/s1
InChIKeyJLDPEBTVICDUPF-IZSRLVMASA-N
XLogP9.46
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.03
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methyl]-4-oxopentanamide
CID 58583152
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2R)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-(4-phenylphenyl)propanoic acid
CID 167312432
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid
CID 120686336
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate?
The IUPAC name of 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) is tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate is Cc1ccc(C(NCc2cccc(CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc3ccc(-c4ccccc4)cc3)c2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate?
The InChIKey is JLDPEBTVICDUPF-IZSRLVMASA-N. The full InChI is InChI=1S/C52H55N3O4/c1-37-24-30-46(31-25-37)52(44-20-11-7-12-21-44,45-22-13-8-14-23-45)54-36-41-17-15-16-40(33-41)35-53-50(58)47(34-48(56)59-51(3,4)5)55-49(57)38(2)32-39-26-28-43(29-27-39)42-18-9-6-10-19-42/h6-31,33,38,47,54H,32,34-36H2,1-5H3,(H,53,58)(H,55,57)/t38-,47-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate?
tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate has a molecular weight of 786.03 g/mol, XLogP of 9.46, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[3-[[[(4-methylphenyl)-diphenylmethyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 140518064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).