azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine

C96H123N9O17 — CID 160661619

IUPACazane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine
SMILESC.C.C.C=O.N.NCC(N)Cc1ccccc1.O=C(O)CN(Cc1ccccc1O)CC(Cc1ccccc1)N(CC(=O)O)Cc1ccccc1O.O=C(O)CN(Cc1ccccc1O)CC(Cc1ccccc1)N(CC(=O)OO)Cc1ccccc1O.Oc1ccccc1.Oc1ccccc1CNCC(Cc1ccccc1)NCc1ccccc1O
InChIInChI=1S/C27H30N2O7.C27H30N2O6.C23H26N2O2.C9H14N2.C6H6O.CH2O.3CH4.H3N/c30-24-12-6-4-10-21(24)15-28(18-26(32)33)17-23(14-20-8-2-1-3-9-20)29(19-27(34)36-35)16-22-11-5-7-13-25(22)31;30-24-12-6-4-10-21(24)15-28(18-26(32)33)17-23(14-20-8-2-1-3-9-20)29(19-27(34)35)16-22-11-5-7-13-25(22)31;26-22-12-6-4-10-19(22)15-24-17-21(14-18-8-2-1-3-9-18)25-16-20-11-5-7-13-23(20)27;10-7-9(11)6-8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;1-2;;;;/h1-13,23,30-31,35H,14-19H2,(H,32,33);1-13,23,30-31H,14-19H2,(H,32,33)(H,34,35);1-13,21,24-27H,14-17H2;1-5,9H,6-7,10-11H2;1-5,7H;1H2;3*1H4;1H3
InChIKeyGCROXVLISHJCMO-UHFFFAOYSA-N
MW1675.09 g/mol
LogP13.68
Rot. Bonds38

About azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine

azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine (PubChem CID 160661619) has the molecular formula C96H123N9O17 and a molecular weight of 1675.09 g/mol. Its IUPAC name is azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Nameazane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine
PubChem CID160661619
Molecular FormulaC96H123N9O17
Molecular Weight1675.09 g/mol
Exact Mass1673.90
IUPAC Nameazane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine
SMILESC.C.C.C=O.N.NCC(N)Cc1ccccc1.O=C(O)CN(Cc1ccccc1O)CC(Cc1ccccc1)N(CC(=O)O)Cc1ccccc1O.O=C(O)CN(Cc1ccccc1O)CC(Cc1ccccc1)N(CC(=O)OO)Cc1ccccc1O.Oc1ccccc1.Oc1ccccc1CNCC(Cc1ccccc1)NCc1ccccc1O
InChIInChI=1S/C27H30N2O7.C27H30N2O6.C23H26N2O2.C9H14N2.C6H6O.CH2O.3CH4.H3N/c30-24-12-6-4-10-21(24)15-28(18-26(32)33)17-23(14-20-8-2-1-3-9-20)29(19-27(34)36-35)16-22-11-5-7-13-25(22)31;30-24-12-6-4-10-21(24)15-28(18-26(32)33)17-23(14-20-8-2-1-3-9-20)29(19-27(34)35)16-22-11-5-7-13-25(22)31;26-22-12-6-4-10-19(22)15-24-17-21(14-18-8-2-1-3-9-18)25-16-20-11-5-7-13-23(20)27;10-7-9(11)6-8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;1-2;;;;/h1-13,23,30-31,35H,14-19H2,(H,32,33);1-13,23,30-31H,14-19H2,(H,32,33)(H,34,35);1-13,21,24-27H,14-17H2;1-5,9H,6-7,10-11H2;1-5,7H;1H2;3*1H4;1H3
InChIKeyGCROXVLISHJCMO-UHFFFAOYSA-N
XLogP13.68
TPSA441.17 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001675.09
LogP ≤ 513.68
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine with MolForge

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Related Compounds

2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 71124772
2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 90087226
sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
CID 162301284
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[[(2R)-2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58212128
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane
CID 159726623
2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
CID 58203342
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 159726624
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 65057446
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
ethene;3-phenylpropane-1,2-diamine
CID 175295695

Frequently Asked Questions

What is the IUPAC name of azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine?
The IUPAC name of azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine (CID 160661619) is azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine.
What is the SMILES notation for azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine?
The canonical SMILES for azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine is C.C.C.C=O.N.NCC(N)Cc1ccccc1.O=C(O)CN(Cc1ccccc1O)CC(Cc1ccccc1)N(CC(=O)O)Cc1ccccc1O.O=C(O)CN(Cc1ccccc1O)CC(Cc1ccccc1)N(CC(=O)OO)Cc1ccccc1O.Oc1ccccc1.Oc1ccccc1CNCC(Cc1ccccc1)NCc1ccccc1O.
What is the InChIKey of azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine?
The InChIKey is GCROXVLISHJCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7.C27H30N2O6.C23H26N2O2.C9H14N2.C6H6O.CH2O.3CH4.H3N/c30-24-12-6-4-10-21(24)15-28(18-26(32)33)17-23(14-20-8-2-1-3-9-20)29(19-27(34)36-35)16-22-11-5-7-13-25(22)31;30-24-12-6-4-10-21(24)15-28(18-26(32)33)17-23(14-20-8-2-1-3-9-20)29(19-27(34)35)16-22-11-5-7-13-25(22)31;26-22-12-6-4-10-19(22)15-24-17-21(14-18-8-2-1-3-9-18)25-16-20-11-5-7-13-23(20)27;10-7-9(11)6-8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;1-2;;;;/h1-13,23,30-31,35H,14-19H2,(H,32,33);1-13,23,30-31H,14-19H2,(H,32,33)(H,34,35);1-13,21,24-27H,14-17H2;1-5,9H,6-7,10-11H2;1-5,7H;1H2;3*1H4;1H3.
What are the key properties of azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine?
azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine has a molecular weight of 1675.09 g/mol, XLogP of 13.68, 38 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;formaldehyde;2-[[2-[(2-hydroperoxy-2-oxoethyl)-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;2-[[[2-[(2-hydroxyphenyl)methylamino]-3-phenylpropyl]amino]methyl]phenol;methane;phenol;3-phenylpropane-1,2-diamine is sourced from PubChem (CID 160661619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).