(Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide

C26H42N8O2 — CID 143284145

IUPAC(Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide
SMILESC=N/C=C(\N=C(/C)CN1CCN(C2CCN(C(=O)C(/C=C\C(C)=N/C)=C\N)CC2)[C@@H](CC)C1)C(N)=O
InChIInChI=1S/C26H42N8O2/c1-6-22-18-32(17-20(3)31-24(16-29-4)25(28)35)13-14-34(22)23-9-11-33(12-10-23)26(36)21(15-27)8-7-19(2)30-5/h7-8,15-16,22-23H,4,6,9-14,17-18,27H2,1-3,5H3,(H2,28,35)/b8-7-,21-15-,24-16-,30-19-,31-20+/t22-/m0/s1
InChIKeyCWGDURYBAOZTRX-UOQVZHOPSA-N
MW498.68 g/mol
LogP1.35
Rot. Bonds10

About (Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide

(Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide (PubChem CID 143284145) has the molecular formula C26H42N8O2 and a molecular weight of 498.68 g/mol. Its IUPAC name is (Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide
PubChem CID143284145
Molecular FormulaC26H42N8O2
Molecular Weight498.68 g/mol
Exact Mass498.34
IUPAC Name(Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide
SMILESC=N/C=C(\N=C(/C)CN1CCN(C2CCN(C(=O)C(/C=C\C(C)=N/C)=C\N)CC2)[C@@H](CC)C1)C(N)=O
InChIInChI=1S/C26H42N8O2/c1-6-22-18-32(17-20(3)31-24(16-29-4)25(28)35)13-14-34(22)23-9-11-33(12-10-23)26(36)21(15-27)8-7-19(2)30-5/h7-8,15-16,22-23H,4,6,9-14,17-18,27H2,1-3,5H3,(H2,28,35)/b8-7-,21-15-,24-16-,30-19-,31-20+/t22-/m0/s1
InChIKeyCWGDURYBAOZTRX-UOQVZHOPSA-N
XLogP1.35
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide?
The IUPAC name of (Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide (CID 143284145) is (Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide?
The canonical SMILES for (Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide is C=N/C=C(\N=C(/C)CN1CCN(C2CCN(C(=O)C(/C=C\C(C)=N/C)=C\N)CC2)[C@@H](CC)C1)C(N)=O.
What is the InChIKey of (Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide?
The InChIKey is CWGDURYBAOZTRX-UOQVZHOPSA-N. The full InChI is InChI=1S/C26H42N8O2/c1-6-22-18-32(17-20(3)31-24(16-29-4)25(28)35)13-14-34(22)23-9-11-33(12-10-23)26(36)21(15-27)8-7-19(2)30-5/h7-8,15-16,22-23H,4,6,9-14,17-18,27H2,1-3,5H3,(H2,28,35)/b8-7-,21-15-,24-16-,30-19-,31-20+/t22-/m0/s1.
What are the key properties of (Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide?
(Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide has a molecular weight of 498.68 g/mol, XLogP of 1.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide is sourced from PubChem (CID 143284145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).