(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate

C30H44N6O6 — CID 159107043

IUPAC(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(\OCC)C(=O)[O-])cc2)c1.NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C24H30N2O4.C6H14N4O2/c1-4-6-7-15-25-24(29)26(3)21-10-8-9-20(17-21)19-13-11-18(12-14-19)16-22(23(27)28)30-5-2;7-4(5(11)12)2-1-3-10-6(8)9/h8-14,16-17H,4-7,15H2,1-3H3,(H,25,29)(H,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b22-16-;/t;4-/m.0/s1
InChIKeyKEABPOBDIBEYMZ-WTYWOCJDSA-N
MW584.72 g/mol
LogP-1.70
Rot. Bonds15

About (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate

(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate (PubChem CID 159107043) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate
PubChem CID159107043
Molecular FormulaC30H44N6O6
Molecular Weight584.72 g/mol
Exact Mass584.33
IUPAC Name(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(\OCC)C(=O)[O-])cc2)c1.NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C24H30N2O4.C6H14N4O2/c1-4-6-7-15-25-24(29)26(3)21-10-8-9-20(17-21)19-13-11-18(12-14-19)16-22(23(27)28)30-5-2;7-4(5(11)12)2-1-3-10-6(8)9/h8-14,16-17H,4-7,15H2,1-3H3,(H,25,29)(H,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b22-16-;/t;4-/m.0/s1
InChIKeyKEABPOBDIBEYMZ-WTYWOCJDSA-N
XLogP-1.70
TPSA215.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
CID 91429920
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
CID 68964090
(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
CID 68957109
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
CID 68962204
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
(E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid
CID 68958012
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate?
The IUPAC name of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate (CID 159107043) is (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate?
The canonical SMILES for (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate is CCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(\OCC)C(=O)[O-])cc2)c1.NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate?
The InChIKey is KEABPOBDIBEYMZ-WTYWOCJDSA-N. The full InChI is InChI=1S/C24H30N2O4.C6H14N4O2/c1-4-6-7-15-25-24(29)26(3)21-10-8-9-20(17-21)19-13-11-18(12-14-19)16-22(23(27)28)30-5-2;7-4(5(11)12)2-1-3-10-6(8)9/h8-14,16-17H,4-7,15H2,1-3H3,(H,25,29)(H,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b22-16-;/t;4-/m.0/s1.
What are the key properties of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate?
(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate has a molecular weight of 584.72 g/mol, XLogP of -1.70, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 159107043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).