bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate

C56H58N6O12 — CID 173339102

IUPACbis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.COc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.NC(=O)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/2C19H20N2O4.C18H18N2O4/c2*1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;19-17(22)16(9-21)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h2*5-10H,21H2,1-4H3;1-8,15-16,21H,9-10H2,(H2,19,22)(H,20,23)/t;;16-/m..0/s1
InChIKeyCQDYPEFUAZHZQZ-MDVHDPGASA-N
MW1007.11 g/mol
LogP8.11
Rot. Bonds17

About bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate

bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 173339102) has the molecular formula C56H58N6O12 and a molecular weight of 1007.11 g/mol. Its IUPAC name is bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID173339102
Molecular FormulaC56H58N6O12
Molecular Weight1007.11 g/mol
Exact Mass1006.41
IUPAC Namebis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.COc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.NC(=O)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/2C19H20N2O4.C18H18N2O4/c2*1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;19-17(22)16(9-21)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h2*5-10H,21H2,1-4H3;1-8,15-16,21H,9-10H2,(H2,19,22)(H,20,23)/t;;16-/m..0/s1
InChIKeyCQDYPEFUAZHZQZ-MDVHDPGASA-N
XLogP8.11
TPSA275.11 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.11
LogP ≤ 58.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 67567556
9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 22877917
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride
CID 22877904
(2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 22877846
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide
CID 67567312
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-amino-4-methylpentanamide
CID 67567315
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate
CID 22877895
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide
CID 67567881
(2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 22877827
2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
CID 69348706
[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-3-oxopropyl] acetate
CID 75110781
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 173339102) is bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate is COc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.COc1ccc(C=C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.NC(=O)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is CQDYPEFUAZHZQZ-MDVHDPGASA-N. The full InChI is InChI=1S/2C19H20N2O4.C18H18N2O4/c2*1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;19-17(22)16(9-21)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h2*5-10H,21H2,1-4H3;1-8,15-16,21H,9-10H2,(H2,19,22)(H,20,23)/t;;16-/m..0/s1.
What are the key properties of bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate?
bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 1007.11 g/mol, XLogP of 8.11, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 173339102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).