3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile

C35H31IN4 — CID 71094576

IUPAC3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile
SMILESC[C@H](NC(c1cccc(-c2cccc(C#N)c2)c1)C(C)(C)C#N)[C@@H](Cc1ccc(I)cc1)c1cccc(C#N)c1
InChIInChI=1S/C35H31IN4/c1-24(33(19-25-13-15-32(36)16-14-25)30-11-5-8-27(18-30)22-38)40-34(35(2,3)23-39)31-12-6-10-29(20-31)28-9-4-7-26(17-28)21-37/h4-18,20,24,33-34,40H,19H2,1-3H3/t24-,33+,34?/m0/s1
InChIKeyJWUBVRKZUVVDFA-FCLPEPBRSA-N
MW634.57 g/mol
LogP8.30
Rot. Bonds9

About 3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile

3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile (PubChem CID 71094576) has the molecular formula C35H31IN4 and a molecular weight of 634.57 g/mol. Its IUPAC name is 3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile
PubChem CID71094576
Molecular FormulaC35H31IN4
Molecular Weight634.57 g/mol
Exact Mass634.16
IUPAC Name3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile
SMILESC[C@H](NC(c1cccc(-c2cccc(C#N)c2)c1)C(C)(C)C#N)[C@@H](Cc1ccc(I)cc1)c1cccc(C#N)c1
InChIInChI=1S/C35H31IN4/c1-24(33(19-25-13-15-32(36)16-14-25)30-11-5-8-27(18-30)22-38)40-34(35(2,3)23-39)31-12-6-10-29(20-31)28-9-4-7-26(17-28)21-37/h4-18,20,24,33-34,40H,19H2,1-3H3/t24-,33+,34?/m0/s1
InChIKeyJWUBVRKZUVVDFA-FCLPEPBRSA-N
XLogP8.30
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.57
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
CID 71094490
3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 69266280
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11455026
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-2-methyl-1-(4-pyrrol-1-ylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 11409572
3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
CID 71094488
3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
CID 89365088
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11386637
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11167925
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
CID 89365076
3-[(2S,3S)-3-[[2-cyano-1-(4-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
CID 89365018
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile (CID 71094576) is 3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile is C[C@H](NC(c1cccc(-c2cccc(C#N)c2)c1)C(C)(C)C#N)[C@@H](Cc1ccc(I)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile?
The InChIKey is JWUBVRKZUVVDFA-FCLPEPBRSA-N. The full InChI is InChI=1S/C35H31IN4/c1-24(33(19-25-13-15-32(36)16-14-25)30-11-5-8-27(18-30)22-38)40-34(35(2,3)23-39)31-12-6-10-29(20-31)28-9-4-7-26(17-28)21-37/h4-18,20,24,33-34,40H,19H2,1-3H3/t24-,33+,34?/m0/s1.
What are the key properties of 3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile?
3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile has a molecular weight of 634.57 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile is sourced from PubChem (CID 71094576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).